Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001884 7
Target name Tax id
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Nuclear receptor ROR-gamma 9606.0
Microtubule-associated protein tau 9606.0
Muscleblind-like protein 1 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Mothers against decapentaplegic homolog 3 9606.0
DNA polymerase iota 9606.0
DNA polymerase beta 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Glucagon-like peptide 1 receptor 9606.0
Geminin 9606.0
469.522
Chemical Representations
InChI InChI=1S/C26H19N3O4S/c30-24(27-19-10-12-21(13-11-19)33-20-4-2-1-3-5-20)18-8-6-17(7-9-18)16-29-25(31)23-22(14-15-34-23)28-26(29)32/h1-15H,16H2,(H,27,30)(H,28,32)
InChI Key VHNHKZXZSDVFMP-UHFFFAOYSA-N
SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
Molecular Formula C26H19N3O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 4.844 Computed by RDKit
Heavy Atom Count 34 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 93.190 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Potency = 8199.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 163.6 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Plasmodium falciparum Potency 13115.4 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
DNA polymerase iota Potency 3162.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
HepG2 Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] CHEMBL1201862
Mothers against decapentaplegic homolog 3 Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Geminin Potency 20596.2 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
Glucagon-like peptide 1 receptor Potency 15848.9 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 15848.9 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 8199.5 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
Muscleblind-like protein 1 Potency 891.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) CHEMBL1201862