Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001893 7
Target name Tax id
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 9606.0
Beta-lactamase AmpC 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Ataxin-2 9606.0
Cellular tumor antigen p53 9606.0
DNA polymerase beta 9606.0
528.609
Chemical Representations
InChI InChI=1S/C30H32N4O5/c1-4-20(2)32-27(35)19-33-25-11-7-6-10-24(25)29(37)34(30(33)38)18-21-13-15-22(16-14-21)28(36)31-17-23-9-5-8-12-26(23)39-3/h5-16,20H,4,17-19H2,1-3H3,(H,31,36)(H,32,35)
InChI Key OUDUGIWHWSUAPT-UHFFFAOYSA-N
SMILES CCC(C)NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3OC)cc2)c(=O)c2ccccc21
Molecular Formula C30H32N4O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.065 Computed by RDKit
Heavy Atom Count 39 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 10 Computed by RDKit
Topological Polar Surface Area 111.430 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Cellular tumor antigen p53 Potency = 794.3 nM PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) CHEMBL1201862
Beta-lactamase AmpC Potency = 50118.7 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] CHEMBL1201862
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 22387.2 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 89125.1 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 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 18356.4 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