Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001908 7
Target name Tax id
Chromobox protein homolog 1 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Ataxin-2 9606.0
Flap endonuclease 1 9606.0
DNA polymerase beta 9606.0
DNA polymerase eta 9606.0
553.663
Chemical Representations
InChI InChI=1S/C32H35N5O4/c1-23-11-13-25(14-12-23)34-30(39)22-37-28-10-6-5-9-27(28)31(40)36(32(37)41)20-17-29(38)33-26-15-18-35(19-16-26)21-24-7-3-2-4-8-24/h2-14,26H,15-22H2,1H3,(H,33,38)(H,34,39)
InChI Key RGJLMHTYOPQRMF-UHFFFAOYSA-N
SMILES Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1
Molecular Formula C32H35N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Match
Calculated Properties
logP 3.281 Computed by RDKit
Heavy Atom Count 41 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 9 Computed by RDKit
Topological Polar Surface Area 105.440 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 29081.0 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 1311.5 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
Chromobox protein homolog 1 Potency 100000.0 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862
Flap endonuclease 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] CHEMBL1201862
DNA polymerase eta Potency 100000.0 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
Plasmodium falciparum Potency 10417.9 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
Ataxin-2 Potency 11220.2 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 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 9200.0 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