Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003334 7
Target name Tax id
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
15-hydroxyprostaglandin dehydrogenase [NAD+] 9606.0
Aldehyde dehydrogenase 1A1 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Thyroid stimulating hormone receptor 9606.0
Neuropeptide S receptor 9606.0
Mothers against decapentaplegic homolog 3 9606.0
DNA polymerase iota 9606.0
Ataxin-2 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
376.291
Chemical Representations
InChI InChI=1S/C18H19Cl2N5/c19-14-6-5-7-15(20)13(14)10-25-12-23-16-17(21-11-22-18(16)25)24-8-3-1-2-4-9-24/h5-7,11-12H,1-4,8-10H2
InChI Key FGANKVPJYTWBHR-UHFFFAOYSA-N
SMILES Clc1cccc(Cl)c1Cn1cnc2c(N3CCCCCC3)ncnc21
Molecular Formula C18H19Cl2N5
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 4.562 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 0 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 46.840 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Thyroid stimulating hormone receptor Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
Unchecked Potency = 1835.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Thyroid stimulating hormone receptor Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] CHEMBL1201862
Neuropeptide S receptor Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 70794.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 29092.9 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors: counterscreen for cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504444] 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 20596.2 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
DNA polymerase iota Potency 112201.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
HepG2 Potency 3981.1 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
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
Unchecked Potency 4609.0 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249, AID540278] CHEMBL1201862
HEK293 Potency 7304.8 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
Unchecked Potency 31622.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 18356.4 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 44668.4 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 28183.8 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 50118.7 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 10000.0 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