Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003868 7
Target name Tax id
DNA polymerase beta
Mothers against decapentaplegic homolog 3
Geminin
375.381
Chemical Representations
InChI InChI=1S/C18H21N3O6/c1-10-6-5-7-13(11(10)2)26-9-14(23)27-8-12(22)15-16(19)20(3)18(25)21(4)17(15)24/h5-7H,8-9,19H2,1-4H3
InChI Key GEMGMGJCFSAUBG-UHFFFAOYSA-N
SMILES Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C
Molecular Formula C18H21N3O6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 0.088 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 122.620 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Potency = 23109.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (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
Mothers against decapentaplegic homolog 3 Potency 35481.3 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
Geminin Potency 10000.0 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 10000.0 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862