Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000218 7
Target name Tax id
Parathyroid hormone receptor
ATPase family AAA domain-containing protein 5
Tyrosyl-DNA phosphodiesterase 1
TAR DNA-binding protein 43
DNA polymerase beta
High-affinity choline transporter
Nuclear factor erythroid 2-related factor 2
Glucagon-like peptide 1 receptor
Geminin
420.517
Chemical Representations
InChI InChI=1S/C23H28N6O2/c1-31-18-10-5-4-9-17(18)26-23(30)16-8-7-12-28(14-16)21-20-22(25-15-24-21)29-13-6-2-3-11-19(29)27-20/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,26,30)
InChI Key BZCUWZWCTWRGGG-UHFFFAOYSA-N
SMILES COc1ccccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
Molecular Formula C23H28N6O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 3.416 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 85.170 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 29092.9 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 20587.8 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
High-affinity choline transporter IC50 15135.61 nM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] CHEMBL1201862
Plasmodium falciparum Potency 3294.4 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
Plasmodium falciparum Potency 92.8 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
HEK293 Potency 7079.5 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 580.5 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
Glucagon-like peptide 1 receptor Potency 3981.1 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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 23109.3 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
TAR DNA-binding protein 43 Potency 19952.6 nM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
Parathyroid hormone receptor Potency 44668.4 nM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 35481.3 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862