Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003864 7
Target name Tax id
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein
Serine/threonine-protein kinase PLK1
Geminin
Aldehyde dehydrogenase 1A1
Lysosomal alpha-glucosidase
Microtubule-associated protein tau
4'-phosphopantetheinyl transferase ffp
Putative fructose-1
6-bisphosphate aldolase
Lysine-specific demethylase 4A
6-phospho-1-fructokinase
Glutaminase kidney isoform
mitochondrial
ATP-dependent DNA helicase Q1
Human immunodeficiency virus type 1 Tat protein
DNA-(apurinic or apyrimidinic site) lyase
Beta-lactamase AmpC
Large T antigen
Tyrosyl-DNA phosphodiesterase 1
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
DNA polymerase beta
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Arachidonate 15-lipoxygenase
DNA polymerase iota
Thioredoxin glutathione reductase
Lysine-specific demethylase 4D-like
478.553
Chemical Representations
InChI InChI=1S/C25H30N6O4/c1-2-30(21(33)17-28-12-14-29(15-13-28)19-8-10-20(32)11-9-19)22-23(26)31(25(35)27-24(22)34)16-18-6-4-3-5-7-18/h3-11,32H,2,12-17,26H2,1H3,(H,27,34,35)
InChI Key HYVHQTVPZMQYSA-UHFFFAOYSA-N
SMILES CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Molecular Formula C25H30N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 1.048 Computed by RDKit
Heavy Atom Count 35 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 127.900 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
ATP-dependent DNA helicase Q1 Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] CHEMBL1201862
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Unchecked IC50 = 4790.0 nM PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to identify compounds that inhibit the ATPase activity of Tag - Counter Screen. (Class of assay: confirmatory) [Related pubchem assays: 1903, 1909, 2102 ] CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency = 4466.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
Thioredoxin glutathione reductase Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Arachidonate 15-lipoxygenase Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 39810.7 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Putative fructose-1,6-bisphosphate aldolase Potency = 5000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] CHEMBL1201862
Beta-lactamase AmpC Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] CHEMBL1201862
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] CHEMBL1201862
DNA polymerase beta Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4A Potency 1584.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] CHEMBL1201862
6-phospho-1-fructokinase Potency 33807.8 nM PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] CHEMBL1201862
6-phospho-1-fructokinase Potency 26854.5 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] CHEMBL1201862
Large T antigen IC50 7740.0 nM PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 8912.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
6-phospho-1-fructokinase Potency 23934.1 nM PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] CHEMBL1201862
Plasmodium falciparum Potency 4653.5 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] CHEMBL1201862
DNA polymerase iota Potency 28183.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Plasmodium falciparum Potency 18526.0 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] CHEMBL1201862
Glutaminase kidney isoform, mitochondrial Potency 22387.2 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 29092.9 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 95283.4 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 26679.5 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 1584.9 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862
Human immunodeficiency virus type 1 Tat protein IC50 68534.0 nM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) CHEMBL1201862
Unchecked IC50 16390.0 nM PubChem BioAssay. High Throughput Screen to Identify Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G:#A time-resolved fluorescence resonance energy transfer (TR-FRET) assay for HIV-1 Vif-APOBEC3G interaction. (Class of assay: confirmatory) CHEMBL1201862
NON-PROTEIN TARGET CC50 > 40000.0 nM PubChem BioAssay. A cell based assay for assessing vero cell cytotoxicity of Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) CHEMBL1201862