Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001807 7
Target name Tax id
DNA polymerase beta 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
382.207
Chemical Representations
InChI InChI=1S/C15H13Cl2N5O3/c1-20-13-12(14(24)21(2)15(20)25)22(7-18-13)6-11(23)19-10-4-3-8(16)5-9(10)17/h3-5,7H,6H2,1-2H3,(H,19,23)
InChI Key BHFSERMJVJNWHL-UHFFFAOYSA-N
SMILES Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O
Molecular Formula C15H13Cl2N5O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 1.379 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 90.920 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA polymerase beta Potency = 1584.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Plasmodium falciparum Potency 18526.0 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
Unchecked Potency 31622.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 35481.3 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862