Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000120 2
Target name Tax id
Chromobox protein homolog 1 5207.0
Beta-lactamase AmpC 5207.0
Tyrosyl-DNA phosphodiesterase 1 5207.0
DNA polymerase beta 5207.0
Geminin 5207.0
266.261
Chemical Representations
InChI InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)
InChI Key CQKMBZHLOYVGHW-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2C1OC(CO)C(O)C1N
Molecular Formula C10H14N6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP -2.014 Computed by RDKit
Heavy Atom Count 19 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 145.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Beta-lactamase AmpC Potency = 631.0 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
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 6309.6 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Chronic Active B-Cell Receptor Signaling. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485345, AID485355] CHEMBL1201862
Chromobox protein homolog 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862
Plasmodium falciparum Potency 13115.4 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
SN12C GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-N GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H23 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
ACHN GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
UO-31 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
HOP-92 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
HL-60 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-539 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
DU-145 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) CHEMBL1201862
Malme-3M GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-5 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
K562 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
A498 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the A498 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-3 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-3 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
MOLT-4 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MOLT-4 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
HOP-62 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-62 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
U-251 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the U251 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI/ADR-RES GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI/ADR-RES Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-8 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-8 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-5 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-5 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-MB-231 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-MB-231/ATCC Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SNB-19 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SNB-19 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
TK-10 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the TK-10 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
SR GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SR Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
SW-620 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SW-620 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
KM12 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the KM12 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H522 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H522 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
M14 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the M14 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
RPMI-8226 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the RPMI-8226 Leukemia cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H322M GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H322M Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
OVCAR-4 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the OVCAR-4 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
LOX IMVI GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the LOX IMVI Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
BT-549 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the BT-549 Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-2 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-2 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
A549 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the A549/ATCC Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
SNB-75 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SNB-75 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
HCT-15 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCT-15 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
HCT-116 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCT-116 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-268 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-268 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
EKVX GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the EKVX Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
PC-3 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the PC-3 Prostate cell line. (Class of assay: confirmatory) CHEMBL1201862
T47D GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the T-47D Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-OV-3 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-OV-3 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H460 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H460 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
UACC-62 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UACC-62 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
MDA-MB-435 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-MB-435 Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
CAKI-1 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the CAKI-1 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
SF-295 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-295 Central Nervous System cell line. (Class of assay: confirmatory) CHEMBL1201862
IGROV-1 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Ovarian cell line. (Class of assay: confirmatory) CHEMBL1201862
Hs-578T GI50 79.98 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HS 578T Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
UACC-257 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UACC-257 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
786-0 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the 786-0 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
NCI-H226 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H226 Non-Small Cell Lung cell line. (Class of assay: confirmatory) CHEMBL1201862
HT-29 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HT29 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
SK-MEL-28 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-28 Melanoma cell line. (Class of assay: confirmatory) CHEMBL1201862
RXF 393 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the RXF 393 Renal cell line. (Class of assay: confirmatory) CHEMBL1201862
COLO 205 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the COLO 205 Colon cell line. (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 5804.8 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 730.8 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
Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in absence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Escherichia coli Inhibition = 5.58 % Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by Resazurin F(560/590) CHEMBL4296182
Pseudomonas aeruginosa Inhibition = 4.31 % Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4296182
Candida albicans Inhibition = -0.11 % Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 CHEMBL4296182
Staphylococcus aureus subsp. aureus Inhibition = -5.5 % Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media using NBS plates, by Resazurin F(560/590) CHEMBL4296182
Acinetobacter baumannii Inhibition = -14.65 % Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by Resazurin F(560/590) CHEMBL4296182
Klebsiella pneumoniae Inhibition = 3.14 % Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4296182
Filobasidiella neoformans Inhibition = -5.11 % Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) CHEMBL4296182