| P2Y purinoceptor 1 |
EC50 |
= |
8000.0 |
nM |
Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes |
CHEMBL1135773 |
| Purinergic receptor P2Y2 |
EC50 |
> |
100000.0 |
nM |
Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2) |
CHEMBL1135773 |
| Purinergic receptor P2Y12 |
EC50 |
= |
69.0 |
nM |
Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12) |
CHEMBL1135773 |
| P2X purinoceptor 1 |
EC50 |
= |
10000.0 |
nM |
Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 ) |
CHEMBL1135773 |
| P2X purinoceptor 2 |
EC50 |
> |
100000.0 |
nM |
The compound was evaluated for antagonist activity against recombinant human receptor P2X purinoceptor 2 (P2X2 ) |
CHEMBL1135773 |
| P2X purinoceptor 3 |
EC50 |
> |
100000.0 |
nM |
Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 ) |
CHEMBL1135773 |
| P2X purinoceptor 4 |
EC50 |
= |
28000.0 |
nM |
Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 30 uM, expressed in Xenopus oocytes |
CHEMBL1135773 |
| P2X purinoceptor 5 |
EC50 |
= |
18000.0 |
nM |
Antagonist activity against recombinant rat P2X purinoceptor 5 (P2X5) |
CHEMBL1135773 |
| P2X purinoceptor 6 |
EC50 |
= |
11000.0 |
nM |
Antagonist activity against recombinant rat P2X purinoceptor 6 (P2X6 ) |
CHEMBL1135773 |
| Unchecked |
K 0.5 |
= |
8000.0 |
nM |
Agonism at turkey erythrocyte P2Y receptor. |
CHEMBL1127060 |
| Cavia porcellus |
Relative activity |
|
|
|
Tested for relaxation of carbachol-contracted guinea pig taenia coli at 37 degree C; Potency equal to ATP |
CHEMBL1127060 |
| Oryctolagus cuniculus |
Relative activity |
= |
5.2 |
|
Tested for relaxation of carbachol-contracted rabbit aorta at 37 degree C; More potent or equal to 2MeSATP |
CHEMBL1127060 |
| Oryctolagus cuniculus |
Relative activity |
= |
5.2 |
|
Tested for relaxation of carbachol-contracted rabbit mesenteric artery at 37 degree C; Less potent or equal to 2MeSATP |
CHEMBL1127060 |
| Oryctolagus cuniculus |
Relative activity |
|
|
|
Tested for contraction of rabbit saphenous artery produced by 1 uM alpha,beta-MeATP at 37 degree C; Not active |
CHEMBL1127060 |
| Cavia porcellus |
Relative activity |
|
|
|
Tested for contraction of guinea pig vas deferens at 37 degree C; Less potent than or equal to ATP |
CHEMBL1127060 |
| Cavia porcellus |
Relative activity |
|
|
|
Tested for contraction of guinea pig isolated urinary bladder detrusor muscle at 37 degree C; Potency equal to ATP |
CHEMBL1127060 |
| Homo sapiens |
Activity |
|
|
|
Agonistic activity against platelet aggregation; Effective agonist |
CHEMBL1123916 |
| Homo sapiens |
Activity |
|
|
|
Reversible aggregation effect at low concentration; Active |
CHEMBL1123916 |
| Homo sapiens |
Activity |
|
|
|
Biphasic response at low concentration; Active |
CHEMBL1123916 |
| Unchecked |
Radioactivity |
= |
11.3 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), determined in the incubation medium of INS-1 cell membranes |
CHEMBL1144917 |
| Unchecked |
Radioactivity |
= |
7.8 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), in presence of added Ap4A, in the incubation medium of INS-1 cell membranes |
CHEMBL1144917 |
| Unchecked |
Radioactivity |
= |
9.3 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), in presence of added Ap(s)pCH2pp(s)A, in the incubation medium of INS-1 cell membranes |
CHEMBL1144917 |
| Unchecked |
Radioactivity |
= |
8.8 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), in presence of added Ap(s)pCHClpp(s)A, in the incubation medium of INS-1 cell membranes |
CHEMBL1144917 |
| Rattus norvegicus |
Radioactivity |
= |
22.3 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation) in heparinized rat plasma (saline) |
CHEMBL1144917 |
| Rattus norvegicus |
Radioactivity |
= |
27.4 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), in presence of added Ap(s)pCH2pp(s)A, in heparinized rat plasma |
CHEMBL1144917 |
| Rattus norvegicus |
Radioactivity |
= |
30.6 |
% |
Percent of compound radioactivity ([3H]-Ap4A Degradation), in presence of added Ap(s)pCHClpp(s)A, in heparinized rat plasma |
CHEMBL1144917 |
| Phosphatidylinositol 4-kinase, PI4K |
IC50 |
= |
145300.0 |
nM |
Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the ATP binding site |
CHEMBL1124860 |
| Phosphatidylinositol 4-kinase, PI4K |
Ki |
= |
100100.0 |
nM |
Binding affinity (Ki) against human phosphatidylinositol 4-kinase |
CHEMBL1124860 |
| Unchecked |
Km |
= |
34000.0 |
nM |
Compound was tested for ribonucleotide reductase (RR) activity by inhibition of dGTP-activated ADP reduction |
CHEMBL1132790 |
| Ectonucleoside triphosphate diphosphohydrolase 1 |
Km |
= |
33000.0 |
nM |
Tested for inhibition of Nucleoside Triphosphate Diphosphohydrolase (NTPDase) from bovine spleen. |
CHEMBL1133102 |
| HPr kinase |
EC50 |
= |
4300000.0 |
nM |
Inhibition of histidine containing protein in kinase assay |
CHEMBL1137090 |
| Unchecked |
EC50 |
= |
7400000.0 |
nM |
Effective concentration for inhibition of Corticotropin-releasing hormone (CRH) in kinase assay |
CHEMBL1137090 |
| Unchecked |
Activity |
= |
0.9 |
|
Hill slope for the compound was measured for inhibition of histidine containing protein kinase assay |
CHEMBL1137090 |
| Unchecked |
Activity |
= |
1.4 |
|
Hill slope for the compound was measured for inhibition of Corticotropin-releasing hormone (CRH) kinase assay |
CHEMBL1137090 |
| Pyruvate kinase isozymes M1/M2 |
Km |
= |
520000.0 |
nM |
Michaelis-Menten constant for inhibition of pyruvate kinase obtained from rat muscle (PK-M) was determined using ADP as competitive inhibitor |
CHEMBL1121950 |
| Pyruvate kinase isozymes M1/M2 |
Relative Vmax |
= |
100.0 |
|
Relative half maximal velocity of Pyruvate kinase and Phosphoenolpyruvate |
CHEMBL1121950 |
| Pyruvate kinase isozymes R/L |
Km |
= |
500000.0 |
nM |
Michaelis-Menten constant for inhibition of rat kidney pyruvate kinase (PK-K) |
CHEMBL1121950 |
| Unchecked |
Relative Vmax |
= |
100.0 |
|
Relative half maximal velocity of Pyruvate kinase to Phosphoenolpyruvate was determined |
CHEMBL1121950 |
| Pyruvate kinase isozymes R/L |
Km |
= |
300000.0 |
nM |
Michaelis-Menten constant for inhibition of pyruvate kinase obtained from rat liver (PK-L) was determined using ADP as competitive inhibitor |
CHEMBL1121950 |
| Pyruvate kinase isozymes R/L |
Relative Vmax |
= |
100.0 |
|
Relative half maximal velocity of Pyruvate kinase and Phosphoenolpyruvate |
CHEMBL1121950 |
| Unchecked |
Kd |
= |
10000.0 |
nM |
Affinity for mouse cyclic-AMP dependent Ser/Thr Kinase |
CHEMBL1130008 |
| Unchecked |
Light transmission |
|
|
|
Platelet shape change and aggregation induced by the compound at 1 uM concentration |
CHEMBL1143589 |
| Unchecked |
Light transmission |
= |
53.0 |
% |
Platelet shape change and aggregation induced by the compound at 10 uM concentration |
CHEMBL1143589 |
| Unchecked |
Light transmission |
|
|
|
Platelet shape change and aggregation induced by the compound at 100 uM concentration |
CHEMBL1143589 |
| Unchecked |
Activity |
|
|
|
Effect of compound on elevation of cAMP levels induced by 2 uM PGE1 at 1 uM |
CHEMBL1143589 |
| Unchecked |
Activity |
= |
34.0 |
|
Effect of compound on elevation of cAMP levels induced by 2 uM PGE1 at 10 uM |
CHEMBL1143589 |
| Unchecked |
Activity |
|
|
|
Effect of compound on elevation of cAMP levels induced by 2 uM PGE1 at 100 uM |
CHEMBL1143589 |
| Heat shock protein 90 beta |
EC50 |
= |
21000.0 |
nM |
Inhibition of BODIPY-AG binding to dog Grp94 |
CHEMBL1137417 |
| Heat shock protein HSP90 |
EC50 |
= |
87000.0 |
nM |
Inhibition of BODIPY-AG binding to human HSP90 |
CHEMBL1137417 |
| Ketopantoate reductase |
Kd |
= |
360000.0 |
nM |
Binding affinity to Escherichia coli KPR |
CHEMBL1145346 |
| Ketopantoate reductase |
Activity |
|
|
|
Inhibition of Escherichia coli KPR at 1 mM |
CHEMBL1145346 |
| Ketopantoate reductase |
Ki |
= |
1050000.0 |
nM |
Inhibition of Escherichia coli KPR |
CHEMBL1145346 |
| Pyrimidinergic receptor P2Y6 |
Ratio EC50 |
> |
7000.0 |
|
Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production relative to UDP |
CHEMBL1149485 |
| Purinergic receptor P2Y2 |
Ratio EC50 |
= |
1.7 |
|
Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production relative to UTP |
CHEMBL1149485 |
| Pyrimidinergic receptor P2Y4 |
Activity |
|
|
|
Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production relative to UTP at 10 uM |
CHEMBL1149485 |
| Heat shock protein HSP 90-alpha |
EC50 |
= |
120000.0 |
nM |
Displacement of cy3B-GM from Hsp90alpha |
CHEMBL1148678 |
| Pyrimidinergic receptor P2Y6 |
EC50 |
= |
65000.0 |
nM |
Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production |
CHEMBL1149485 |
| Unchecked |
Activity |
= |
2500.0 |
nmol/min/mg |
Activity of nucleoside diphosphate kinase from crude human CEM cell extract |
CHEMBL1145492 |
| Unchecked |
Activity |
= |
2.5 |
nmol |
Activity of creatine kinase from crude human CEM cell extract |
CHEMBL1145492 |
| Unchecked |
Activity |
= |
3.6 |
nmol/min/mg |
Activity of pyruvate kinase from crude human CEM cell extract |
CHEMBL1145492 |
| Unchecked |
Activity |
= |
1060.0 |
nmol/min/mg |
Activity of 3-phosphoglycerate kinase from crude human CEM cell extract |
CHEMBL1145492 |
| Unchecked |
Activity |
= |
0.3 |
% |
Induction of phagocytosis in Wistar rat microglia assessed as uptake of microspheres at 100 uM after 20 mins by FACS |
CHEMBL1147977 |
| P2Y purinoceptor 1 |
EC50 |
= |
100.0 |
nM |
Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by dual-excitation spectrofluorimetric analysis |
CHEMBL1137702 |
| Unchecked |
IC50 |
= |
500.0 |
nM |
Displacement of fluorescein labeled N6-(6-amino)hexyl-ATP-5-FAM from HSP70 by fluorescence polarization assay |
CHEMBL1152808 |
| Unchecked |
Kd |
= |
500.0 |
nM |
Binding affinity to HSP70 by Biocore direct binding assay |
CHEMBL1152808 |
| Unchecked |
IC50 |
> |
400000.0 |
nM |
Binding affinity to HSP90 by fluorescence polarization assay |
CHEMBL1152808 |
| Unchecked |
Kd |
= |
4300.0 |
nM |
Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase assessed as S-sulfocysteine formation at pH 5.5 by single turnover method in absence of thioredoxin |
CHEMBL1154785 |
| Unchecked |
Kd |
= |
4300.0 |
nM |
Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase assessed as S-sulfocysteine formation at pH 7.5 by single turnover method in absence of MgCl2 |
CHEMBL1154785 |
| Unchecked |
Kd |
= |
7300.0 |
nM |
Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase assessed as S-sulfocysteine formation at pH 7.5 by single turnover method in presence of 0.5 mM MgCl2 |
CHEMBL1154785 |
| Unchecked |
Kd |
= |
20000.0 |
nM |
Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase assessed as S-sulfocysteine formation at pH 7.5 by single turnover method in presence of 2 mM MgCl2 |
CHEMBL1154785 |
| No relevant target |
pKa |
= |
6.4 |
|
Dissociation constant, pKa at pH 6 to 9.5 |
CHEMBL1154785 |
| Unchecked |
Ratio |
= |
5.0 |
|
Ratio of Kd for Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase in presence of 0.5 mM MgCl2 to Kd Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase in absence of MgCl2 |
CHEMBL1154785 |
| Unchecked |
Ratio |
= |
5.0 |
|
Ratio of Kd for Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase in presence of 2 mM MgCl2 to Kd Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase in absence of MgCl2 |
CHEMBL1154785 |
| 5'-nucleotidase |
Ki |
= |
0.91 |
nM |
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method |
CHEMBL1157570 |
| Purinergic receptor P2Y1 |
EC50 |
= |
14.0 |
nM |
Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay |
CHEMBL1157627 |
| Kinesin-like protein 1 |
Activity |
= |
4.0 |
nanometer2/sec |
Binding affinity to recombinant Eg5-GFP in cell-free system assessed as Eg5-GFP movement along microtubules without directionality at 2 mM by kymograph analysis |
CHEMBL1240315 |
| Kinesin-like protein 1 |
Activity |
= |
771.0 |
nanometer2/sec |
Binding affinity to recombinant Eg5-GFP in cell-free system assessed as Eg5-GFP movement along microtubules without directionality at 2 mM by mean square displacement analysis |
CHEMBL1240315 |
| Heat shock protein HSP 90 (HSP82) |
Km |
= |
150000.0 |
nM |
Binding affinity to yeast Hsp90 |
CHEMBL1268867 |
| Unchecked |
Km |
= |
110.0 |
nM |
Binding affinity to Hsp70 |
CHEMBL1268867 |
| Heat shock cognate 71 kDa protein |
Kd |
= |
110.0 |
nM |
Binding affinity to bovine Hsc70 by filter binding assay |
CHEMBL1268867 |
| Heat shock cognate 71 kDa protein |
Kd |
= |
260.0 |
nM |
Binding affinity to human Hsc70 by isothermal calorimetry assay |
CHEMBL1268867 |
| Luciferase |
Potency |
= |
5011.9 |
nM |
PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) |
CHEMBL1201862 |
| 4'-phosphopantetheinyl transferase ffp |
Potency |
= |
50118.7 |
nM |
PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) |
CHEMBL1201862 |
| Inositol monophosphatase 1 |
Potency |
= |
28183.8 |
nM |
PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] |
CHEMBL1201862 |
| Glyceraldehyde-3-phosphate dehydrogenase liver |
IC50 |
> |
5000.0 |
nM |
PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) |
CHEMBL1201862 |
| Heat shock cognate 71 kDa protein |
IC50 |
= |
280.0 |
nM |
PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ] |
CHEMBL1201862 |
| 78 kDa glucose-regulated protein |
Kd |
= |
2170.0 |
nM |
Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis |
CHEMBL1781881 |
| Unchecked |
Kd |
= |
500.0 |
nM |
Binding affinity to HSP70 by surface plasmon resonance analysis |
CHEMBL1781881 |
| Unchecked |
Ki |
= |
110.0 |
nM |
Inhibition of HSP70 by fluorescence polarization assay |
CHEMBL1781881 |
| 78 kDa glucose-regulated protein |
Kd |
= |
3830.0 |
nM |
Binding affinity to Grp78 by isothermal titration calorimetric analysis |
CHEMBL1781881 |
| Regulator of G-protein signaling 4 |
Potency |
|
1191.7 |
nM |
PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] |
CHEMBL1201862 |
| No relevant target |
T1/2 |
= |
4.0 |
hr |
Half life in Tris buffer at pH 9.8 at 0.2 mg by HPLC in presence of alkaline phosphatase |
CHEMBL2177082 |
| Serum |
T1/2 |
= |
2.0 |
hr |
Half life in human serum at 40 mM by HPLC |
CHEMBL2177082 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 |
Drug metabolism |
= |
25.0 |
% |
Stability of the compound assessed as human eNPP1-mediated degradation of compound measuring increase in NMP level at pH 8.5 at 0.2 mM after 20 mins by HPLC relative to control |
CHEMBL2177082 |
| Streptavidin |
Activity |
|
|
|
Binding affinity to Streptomyces avidinii streptavidin at 4 mM using dye labeled Streptavidin binding aptamer by fluorescence spectral analysis method |
CHEMBL2202973 |
| NON-PROTEIN TARGET |
Inhibition |
|
|
% |
Antioxidant activity in rat liver mitochondria assessed as inhibition of Ca2+/phosphate induced mitochondrial swelling at 50 uM by spectrophotometry |
CHEMBL2321800 |
| NON-PROTEIN TARGET |
Inhibition |
|
|
% |
Antioxidant activity in rat brain mitochondria assessed as inhibition of Ca2+/phosphate induced mitochondrial swelling by spectrophotometry |
CHEMBL2321800 |
| Serum |
Stability |
= |
32.0 |
% |
Metabolic stability in human serum assessed as compound remaining at 0.1 mg after 6 hrs by HPLC analysis |
CHEMBL2384903 |
| PC-12 |
IC50 |
= |
21000.0 |
nM |
Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced ROS production after 1 hr by DCFH-DA staining-based fluorometric analysis |
CHEMBL2384903 |
| NON-PROTEIN TARGET |
IC50 |
= |
30000.0 |
nM |
Antioxidant activity assessed as free radical scavenging activity after 7 mins by ABTS radical cation decolorization assay |
CHEMBL2384903 |
| NON-PROTEIN TARGET |
IC50 |
= |
170000.0 |
nM |
Antioxidant activity assessed as inhibiton of Fe2+-induced Fenton reaction-mediated hydroxyl radical formation from H2O2 measured for 150 secs by ESR analysis in presence of DMPO |
CHEMBL2384903 |
| Purinergic receptor P2Y11 |
EC50 |
= |
1700.0 |
nM |
Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay |
CHEMBL2384903 |
| Purinergic receptor P2Y1 |
EC50 |
= |
24.0 |
nM |
Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay |
CHEMBL2384903 |
| Endoplasmin |
Activity |
= |
2.3 |
uM |
Binding affinity to GRP94 (unknown origin) |
CHEMBL2417440 |
| Heat shock protein HSP 90-beta |
Activity |
= |
34.0 |
uM |
Binding affinity to HSP90beta (unknown origin) |
CHEMBL2417440 |
| Heat shock protein HSP 90-alpha |
Activity |
= |
51.0 |
uM |
Binding affinity to HSP90alpha (unknown origin) |
CHEMBL2417440 |
| Heat shock protein HSP90 |
Activity |
= |
41.0 |
uM |
Binding affinity to HSP90 (unknown origin) |
CHEMBL2417440 |
| Heat shock protein 75 kDa, mitochondrial |
IC50 |
= |
55594.0 |
nM |
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant human Trap-1 after 24 hrs by fluorescence polarization assay |
CHEMBL2417440 |
| Heat shock protein 90 beta |
IC50 |
= |
11447.0 |
nM |
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay |
CHEMBL2417440 |
| Heat shock protein HSP 90-beta |
IC50 |
= |
42159.0 |
nM |
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay |
CHEMBL2417440 |
| Heat shock protein HSP 90-alpha |
IC50 |
= |
59308.0 |
nM |
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay |
CHEMBL2417440 |
| Transient receptor potential cation channel subfamily M member 2 |
Inhibition |
|
|
% |
Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at 900 uM at +15 mV by whole-cell patch-clamp electrophysiology |
CHEMBL3108672 |
| Unchecked |
Potency |
|
35481.3 |
nM |
PubChem BioAssay. qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) |
CHEMBL1201862 |
| DNA-(apurinic or apyrimidinic site) lyase |
Potency |
|
11220.2 |
nM |
PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) |
CHEMBL1201862 |
| Unchecked |
Potency |
|
35481.3 |
nM |
PubChem BioAssay. qHTS for Inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) |
CHEMBL1201862 |
| Uracil nucleotide/cysteinyl leukotriene receptor |
Activity |
|
|
|
Displacement of [3H]PSB-12150 from human GPR17 expressed in CHO-K1 cell membranes up to 1 mM after 60 mins by liquid scintillation counting |
CHEMBL3259593 |
| Unchecked |
Inhibition |
|
|
% |
Inhibition of Helicobacter pylori recombinant alpha1,3-fucosyltransferase using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting |
CHEMBL3351541 |
| Fucosyltransferase 9 |
Inhibition |
|
|
% |
Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting |
CHEMBL3351541 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.14 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SPQKPIVR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.24 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as VFLPNK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.21 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as 7VVPAR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.34 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DSLKK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.34 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SIPIPQPFRPADEDHR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.28 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as GDGGSTTGLSATPPASLPGSLTNVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
0.83 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DSSDDWEIPDGQITVGQR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.18 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as IGSGSFGTVYK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
0.99 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as WHGDVAVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.13 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as NEVGVLR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
0.86 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as LIDIAR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.22 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as QTAQGMDYLHAK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
0.32 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SIIHRDLK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.9 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SNNIFLHEDLTVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.3 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as IGDFGLATVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.36 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DQIIFMVGR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.27 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as GYLSPDLSK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.04 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SASEPSLNR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| Serine/threonine-protein kinase B-raf |
Ratio |
= |
1.42 |
|
Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as TPIQAGGYGAFPVH accessible protease cleavage peptide level by LC-MS/MS analysis relative to control |
CHEMBL3414549 |
| No relevant target |
IC50 |
= |
170000.0 |
nM |
Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct formation from H2O2 preincubated for 30 secs followed by DMPO/H2O2 addition measured after 150 secs by ESR analysis |
CHEMBL3632592 |
| Purinergic receptor P2Y11 |
EC50 |
= |
1700.0 |
nM |
Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay |
CHEMBL3632592 |
| Purinergic receptor P2Y1 |
EC50 |
= |
24.0 |
nM |
Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay |
CHEMBL3632592 |
| No relevant target |
IC50 |
= |
30000.0 |
nM |
Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins |
CHEMBL3632592 |
| No relevant target |
Inhibition |
= |
40.0 |
% |
Metal chelating activity assessed as inhibition of Fe2+-ferrozine complex formation at 200 uM after 10 mins relative to control |
CHEMBL3632592 |
| No relevant target |
IC50 |
= |
250000.0 |
nM |
Metal chelating activity assessed as inhibition of Fe2+-ferrozine complex formation after 10 mins |
CHEMBL3632592 |
| PC-12 |
IC50 |
= |
21000.0 |
nM |
Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced reactive oxygen species formation after 1 hr by DCFH-DA dye-based fluorometric analysis |
CHEMBL3632592 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 |
Drug metabolism |
= |
74.52 |
% |
Drug metabolism assessed as human eNPP1-mediated compound hydrolysis after 2 hrs by reverse-phase HPLC analysis relative to ATP |
CHEMBL3632592 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 |
Drug metabolism |
= |
106.3 |
% |
Drug metabolism assessed as human eNPP3-mediated compound hydrolysis after 3 hrs by reverse-phase HPLC analysis relative to ATP |
CHEMBL3632592 |
| Serum |
T1/2 |
= |
1.5 |
hr |
Half life in human serum at 37 degC by HPLC analysis |
CHEMBL3632592 |
| No relevant target |
T1/2 |
= |
1.5 |
hr |
Half life of the compound in RPMI-1640 medium at 37 degC by HPLC analysis |
CHEMBL3632592 |
| Serum |
Drug metabolism |
|
|
|
Drug metabolism in human serum assessed as formation of adenosine at 37 degC measured over 24 hrs by HPLC analysis |
CHEMBL3632592 |
| No relevant target |
Drug metabolism |
|
|
|
Drug metabolism in RPMI-1640 medium assessed as formation of adenosine at 37 degC measured over 24 hrs by HPLC analysis |
CHEMBL3632592 |
| NON-PROTEIN TARGET |
EC50 |
= |
19000.0 |
nM |
Neuroprotective activity against Fe2+-induced oxidative damage in rat primary cortical neurons assessed as cell viability after 24 hrs by MTT assay |
CHEMBL3632592 |
| Unchecked |
Activity |
|
|
|
Activity of Bacillus subtilis N-terminal His-tagged ANT(6) expressed in Escherichia coli BL21(DE3) cells assessed as adenylated product by Michaelis-Menten kinetics |
CHEMBL3779814 |
| Heat shock cognate 71 kDa protein |
Kd |
= |
323.59 |
nM |
Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis |
CHEMBL3822412 |
| Heat shock cognate 71 kDa protein |
Kd |
= |
320.0 |
nM |
Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis |
CHEMBL3822412 |
| ADMET |
Stability |
|
|
% |
Stability of the compound assessed as snake venom phosphodiesterase-mediated initial rate of hydrolysis per microgram of protein at 50 uM by RP-HPLC analysis |
CHEMBL3860051 |
| Heat shock protein HSP 90-alpha |
Tm |
= |
36.7 |
degrees C |
Binding affinity to human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) assessed as melting temperature at 100 uM by SYPRO orange dye-based thermal shift assay (Rvb = 32.2 +/- 0.2 degreeC) |
CHEMBL3871298 |
| Mitogen-activated protein kinase kinase kinase 7 |
Kd |
= |
4100.0 |
nM |
Binding affinity to recombinant human biotinylated N-terminal GST-tagged autophosphorylated TAK1 (1 to 303 residues) fused with TAB1 (437 to 504 residues) expressed in baculovirus infected sf9 cells by SPR assay |
CHEMBL4002626 |
| Mitogen-activated protein kinase kinase kinase 7 |
Kd |
= |
63000.0 |
nM |
Binding affinity to recombinant human biotinylated N-terminal GST-tagged non-autophosphorylated TAK1 (1 to 303 residues) fused with TAB1 (437 to 504 residues) expressed in baculovirus infected sf9 cells by SPR assay |
CHEMBL4002626 |
| Unchecked |
IC50 |
= |
2400.0 |
nM |
Inhibition of BODIPY-FL-ATPgammaS binding to Thermotoga maritima His-tagged HK853 expressed in Escherichia coli BL21(DE3)pLysS Rosetta after 25 mins by fluorescence polarization assay |
CHEMBL4017529 |
| Unchecked |
Delta Tm |
<= |
2.0 |
degrees C |
Binding affinity to Thermotoga maritima His-tagged HK853 D411A mutant expressed in Escherichia coli BL21(DE3)pLysS Rosetta assessed as change in melting temperature at 1 mM by SYPRO orange dye based differential scanning fluorimetric analysis |
CHEMBL4017529 |
| Unchecked |
Delta Tm |
= |
10.0 |
degrees C |
Binding affinity to wild type Thermotoga maritima His-tagged HK853 expressed in Escherichia coli BL21(DE3)pLysS Rosetta assessed as change in melting temperature at 1 mM by SYPRO orange dye based differential scanning fluorimetric analysis |
CHEMBL4017529 |
| HSP90 |
Activity |
|
|
|
Binding affinity to Plasmodium falciparum HSP90 nucleotide binding domain at 0.5 mM by SYPRO orange dye based DSF analysis |
CHEMBL4152256 |
| Unchecked |
Activity |
|
|
|
Binding affinity to Plasmodium falciparum GRP94 nucleotide binding domain at 0.5 mM by SYPRO orange dye based DSF analysis |
CHEMBL4152256 |
| ADP-ribose glycohydrolase MACROD1 |
Delta Tm |
< |
1.0 |
degrees C |
Binding affinity to human MDO1 assessed as change in melting temperature by DSF method |
CHEMBL4219116 |
| ADP-ribose glycohydrolase MACROD1 |
Inhibition |
|
|
% |
Inhibition of recombinant human N-terminal His6-tagged MDO1 (58 to 325 residues) expressed in Escherichia coli Rosetta2 (DE3) using mono-biotin-ADP-ribosylated SRPK2 as substrate after 16 hrs by Western blot analysis |
CHEMBL4219116 |
| Unchecked |
IC50 |
= |
13690.0 |
nM |
Inhibition of Thermotoga maritima HK853 autophosphorylation using compound at non-aggregating concentration after 30 mins in presence of [gamma-33P]-ATP by phosphorescence-based assay |
CHEMBL4270516 |
| Sensor protein kinase WalK |
IC50 |
= |
7189.0 |
nM |
Inhibition of Streptococcus pneumoniae VicK autophosphorylation using compound at non-aggregating concentration after 30 mins in presence of [gamma-33P]-ATP by phosphorescence-based assay |
CHEMBL4270516 |
| Transcription activator BRG1 |
Delta Tm |
= |
3.1 |
degrees C |
Binding affinity to BRG1 ATPase-SnAC domain (unknown origin) expressed in insect sf9 cells assessed as change in melting temperature at 500 uM by DSF-assay (Rvb = 0 degreeC) |
CHEMBL4270662 |
| Purinergic receptor P2Y1 |
Activity |
|
|
|
Activation of recombinant human P2Y1 receptor expressed in human 1321N1 cells assessed as stimulation of calcium mobilization at 10 uM by fluorescence based assay |
CHEMBL4402566 |
| Purinergic receptor P2Y12 |
Activity |
|
|
|
Activation of recombinant human P2Y12 receptor expressed in CHOK1 cells assessed as stimulation of calcium mobilization at 10 uM incubated for 90 mins by luminescence based assay |
CHEMBL4402566 |
| Replicase polyprotein 1ab |
Inhibition |
= |
4.82 |
% |
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate |
CHEMBL4495564 |
| SARS-CoV-2 |
Inhibition |
= |
0.03 |
% |
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging |
CHEMBL4495565 |
| SARS-CoV-2 |
Inhibition |
= |
0.03 |
% |
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging |
CHEMBL4495565 |
| 78 kDa glucose-regulated protein |
Delta Tm |
= |
6.75 |
degrees C |
Binding affinity to N-terminal His-tagged GRP78 (unknown origin) assessed as change in melting temperature at 500 uM by differential scanning fluorimetry |
CHEMBL4680232 |
| Schistosoma mansoni |
In vitro activity |
|
|
|
In vitro activity on S. mansoni schistosomula at 50 uM |
CHEMBL5096127 |
| Schistosoma mansoni |
In vitro activity |
|
|
|
In vitro activity on S. mansoni schistosomula at 10 uM |
CHEMBL5096127 |
