Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001799 7
Target name Tax id
Survival motor neuron protein 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
DNA polymerase iota 9606.0
DNA polymerase beta 9606.0
Glucagon-like peptide 1 receptor 9606.0
454.442
Chemical Representations
InChI InChI=1S/C25H18N4O5/c26-23(31)15-10-12-16(13-11-15)27-20(30)14-28-21-18-8-4-5-9-19(18)34-22(21)24(32)29(25(28)33)17-6-2-1-3-7-17/h1-13H,14H2,(H2,26,31)(H,27,30)
InChI Key QPCVFPWPNITBBE-UHFFFAOYSA-N
SMILES NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1
Molecular Formula C25H18N4O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 2.636 Computed by RDKit
Heavy Atom Count 34 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 129.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Survival motor neuron protein Potency = 35.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency = 14581.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 3548.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase iota Potency 50118.7 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 6309.6 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 20596.2 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 16360.1 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