Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000877 7
Target name Tax id
Nonstructural protein 1 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Isocitrate dehydrogenase [NADP] cytoplasmic 9606.0
Ataxin-2 9606.0
Mothers against decapentaplegic homolog 3 9606.0
Cellular tumor antigen p53 9606.0
DNA polymerase beta 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Glucagon-like peptide 1 receptor 9606.0
Geminin 9606.0
424.936
Chemical Representations
InChI InChI=1S/C22H25ClN6O/c23-16-7-9-17(10-8-16)26-22(30)15-5-4-11-28(13-15)20-19-21(25-14-24-20)29-12-3-1-2-6-18(29)27-19/h7-10,14-15H,1-6,11-13H2,(H,26,30)
InChI Key QTDHFMBDIJSUNI-UHFFFAOYSA-N
SMILES O=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
Molecular Formula C22H25ClN6O
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 4.061 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 75.940 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Nonstructural protein 1 Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 29092.9 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Cellular tumor antigen p53 Potency 79432.8 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
ATPase family AAA domain-containing protein 5 Potency 23099.9 nM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] CHEMBL1201862
Plasmodium falciparum Potency 3294.4 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
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
Mothers against decapentaplegic homolog 3 Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
HEK293 Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] CHEMBL1201862
Unchecked Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249, AID540278] CHEMBL1201862
Geminin Potency 16360.1 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
Unchecked Potency 11220.2 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 31622.8 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 2511.9 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 18356.4 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-IDH1KD cell line. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 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 23109.3 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
Isocitrate dehydrogenase [NADP] cytoplasmic Potency 23109.3 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) CHEMBL1201862