Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000885 7
Target name Tax id
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Ataxin-2 9606.0
Regulator of G-protein signaling 4 9606.0
DNA polymerase beta 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Glucagon-like peptide 1 receptor 9606.0
438.963
Chemical Representations
InChI InChI=1S/C23H27ClN6O/c24-18-8-4-6-16(12-18)13-25-23(31)17-7-5-10-29(14-17)21-20-22(27-15-26-21)30-11-3-1-2-9-19(30)28-20/h4,6,8,12,15,17H,1-3,5,7,9-11,13-14H2,(H,25,31)
InChI Key PWWMJQCJKZZZJY-UHFFFAOYSA-N
SMILES O=C(NCc1cccc(Cl)c1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
Molecular Formula C23H27ClN6O
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 3.739 Computed by RDKit
Heavy Atom Count 31 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 4 Computed by RDKit
Topological Polar Surface Area 75.940 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA polymerase beta Potency = 100000.0 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
ATPase family AAA domain-containing protein 5 Potency 25918.5 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 11689.1 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
Regulator of G-protein signaling 4 Potency 100000.0 nM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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
HEK293 Potency 7943.3 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 5623.4 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
Unchecked Potency 31622.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 10000.0 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 1995.3 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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
Tyrosyl-DNA phosphodiesterase 1 Potency 11582.1 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