Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001866 7
Target name Tax id
DNA polymerase beta 9606.0
Geminin 9606.0
362.434
Chemical Representations
InChI InChI=1S/C17H26N6O3/c1-3-4-5-8-23-12-14(21(2)17(26)20-15(12)25)19-16(23)22-9-6-11(7-10-22)13(18)24/h11H,3-10H2,1-2H3,(H2,18,24)(H,20,25,26)
InChI Key UPCMMTATXKGXIR-UHFFFAOYSA-N
SMILES CCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
Molecular Formula C17H26N6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.315 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 119.010 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
Unchecked Potency 501.2 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Chronic Active B-Cell Receptor Signaling. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485345, AID485355] CHEMBL1201862
Plasmodium falciparum Potency 2936.2 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
Geminin Potency 32642.7 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