Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000200 2
Target name Tax id
Chromobox protein homolog 1 5476.0
Adenosine deaminase 5476.0
Tyrosyl-DNA phosphodiesterase 1 5476.0
Putative fructose-1 5476.0
6-bisphosphate aldolase 5476.0
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 5476.0
Ataxin-2 5476.0
Cellular tumor antigen p53 5476.0
Thioredoxin glutathione reductase 5476.0
Prelamin-A/C 5476.0
Lysine-specific demethylase 4D-like 5476.0
203.205
Chemical Representations
InChI InChI=1S/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h2-3,5-6,15H,4H2,(H2,10,11,12)
InChI Key TYQIYCWCVLIXPH-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2C=C=CCO
Molecular Formula C9H9N5O
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 0.027 Computed by RDKit
Heavy Atom Count 15 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 89.850 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
CEM-SS CC50 > 100000.0 nM Cytotoxic concentration required to inhibit the replication of HIV-1 in CEM-SS human T4 lymphoblastoid cell lines CHEMBL1135383
CEM-SS EC50 = 56000.0 nM Effective concentration required to inhibit the replication of HIV-1 in CEMSS human T4 lymphoblastoid cell lines CHEMBL1135383
MT4 CC50 > 100000.0 nM Cytotoxic concentration required to inhibit the replication of HIV-1 in MT-4 human T4 lymphoblastoid cell lines CHEMBL1135383
MT4 EC50 > 100000.0 nM Effective concentration required to inhibit the replication of HIV-1 in MT-4 human T4 lymphoblastoid cell lines CHEMBL1135383
MT2 CC50 > 100000.0 nM Cytotoxic concentration required to inhibit the replication of HIV-1 in MT-2 human T4 lymphoblastoid cell lines CHEMBL1135383
MT2 EC50 > 100000.0 nM Effective concentration required to inhibit the replication of HIV-1 in MT-2 human T4 lymphoblastoid cell lines CHEMBL1135383
ATH-8 cell line IC50 = 3000.0 nM Compound was evaluated for the inhibition of infectivity and cytopathic effect of HIV-1 in ATH8 cells CHEMBL1129608
ATH-8 cell line EC50 = 14000.0 nM Compound was evaluated for the inhibition of replication and cytopathic effect of HIV-1 in ATH8 cells CHEMBL1129608
L1210 ID50 = 150.0 uM Compound was evaluated for the clonogenic assay with murine leukemia L1210 cells CHEMBL1129608
Human immunodeficiency virus 1 Inhibition % Antiviral activity against HIV-1 was determined; No inhibition CHEMBL1124905
Human herpesvirus 5 Inhibition % Antiviral activity against HCMV was determined; No inhibition CHEMBL1124905
Human immunodeficiency virus 1 IC50 = 5800.0 nM Compound was tested for inhibition of HIV-1 CHEMBL1126199
Adenosine deaminase Vmax = 0.41 uM min-1 Vmax by adenosine deaminase CHEMBL1126199
Adenosine deaminase Km = 530000.0 nM Km by adenosine deaminase CHEMBL1126199
Human immunodeficiency virus 1 IC50 > 200000.0 nM Compound was tested for inhibition of HIV-1 CHEMBL1126199
Adenosine deaminase Vmax = 0.52 uM min-1 Vmax by adenosine deaminase CHEMBL1126199
Adenosine deaminase Km = 18500.0 nM Km by adenosine deaminase CHEMBL1126199
Human immunodeficiency virus 1 IC50 = 14000.0 nM Compound was tested for inhibition of HIV-1 CHEMBL1126199
L1210 IC50 = 150000.0 nM Inhibitory activity against murine leukemia L1210 cells CHEMBL1125745
L1210 Cytotoxicity = 160.0 Cytotoxicity was evaluated against L1210 leukemia cell line at 1000 ug/disk. CHEMBL1125745
PO3 Cytotoxicity = 0.0 Cytotoxicity was evaluated against PO3 cell line at 500 ug/disk. CHEMBL1125745
Mus musculus EC50 = 124000.0 nM Concentration that reduces Friend murine leukemia virus titer by 50% CHEMBL1125745
Unchecked SI = 1.4 Selectivity index is the ratio of IC50 to EC50 of F-MuLV. CHEMBL1125745
Mus musculus EC50 = 87300.0 nM Concentration that reduces Rauscher murine leukemia virus titer by 50% CHEMBL1125745
Unchecked SI = 1.9 Selectivity index which is the ratio of IC50 to EC50 of R-MuLV. CHEMBL1125745
Mus musculus IC50 = 168000.0 nM Cytotoxicity was evaluated CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 80.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 100 uM determined against thymidine CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 107.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 100 uM determined against uridine. CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 94.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 100 uM determined against leucine. CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 46.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 300 uM determined against thymidine CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 105.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 300 uM determined against uridine. CHEMBL1125745
NON-PROTEIN TARGET Precursor inhibition = 79.0 % Inhibition of incorporation of labeled precursor into macromolecules of noninfected SC-1 cells with the compound at a concentration 300 uM determined against leucine. CHEMBL1125745
Prelamin-A/C Potency = 5623.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency = 5.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Thioredoxin glutathione reductase Potency = 79432.8 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
Putative fructose-1,6-bisphosphate aldolase Potency = 8912.5 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
Cellular tumor antigen p53 Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] CHEMBL1201862
Chromobox protein homolog 1 Potency 100000.0 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
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 4610.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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-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
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
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
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
HCC 2998 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HCC-2998 Colon 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
MCF7 GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Breast 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
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
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
Hs-578T GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HS 578T Breast cell line. (Class of assay: confirmatory) CHEMBL1201862
CCRF-CEM GI50 100000.0 nM PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the CCRF-CEM Leukemia 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
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
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
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
Ataxin-2 Potency 1000.0 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 4109.5 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
Tyrosyl-DNA phosphodiesterase 1 Potency 2592.9 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in presence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Escherichia coli Inhibition = -2.59 % Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by Resazurin F(560/590) CHEMBL4296182
Klebsiella pneumoniae Inhibition = 6.59 % Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4296182
Pseudomonas aeruginosa Inhibition = -5.34 % Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4296182
Filobasidiella neoformans Inhibition = -2.86 % 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
Staphylococcus aureus subsp. aureus Inhibition = 13.44 % 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 = 8.12 % Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by Resazurin F(560/590) CHEMBL4296182
Candida albicans Inhibition = 1.58 % Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 CHEMBL4296182