Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003191 7
Target name Tax id
Vitamin D receptor 9606.0
Thioredoxin reductase 1 9606.0
cytoplasmic 9606.0
Serine/threonine-protein kinase PLK1 9606.0
Geminin 9606.0
DNA polymerase kappa 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Importin subunit beta-1/Snurportin-1 9606.0
Ataxin-2 9606.0
DNA polymerase eta 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Glutaminase kidney isoform 9606.0
mitochondrial 9606.0
ATP-dependent DNA helicase Q1 9606.0
Histone acetyltransferase GCN5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Isocitrate dehydrogenase [NADP] cytoplasmic 9606.0
Rap guanine nucleotide exchange factor 3 9606.0
DNA polymerase beta 9606.0
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 9606.0
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 9606.0
DNA polymerase iota 9606.0
DNA dC->dU-editing enzyme APOBEC-3G 9606.0
Thioredoxin glutathione reductase 9606.0
Glucagon-like peptide 1 receptor 9606.0
459.334
Chemical Representations
InChI InChI=1S/C18H24Cl2N6O4/c1-4-5-6-24(12(27)9-26-17(29)13(20)11(19)7-22-26)14-15(21)25(8-10(2)3)18(30)23-16(14)28/h7,10H,4-6,8-9,21H2,1-3H3,(H,23,28,30)
InChI Key SPHMRFDEGGDRLV-UHFFFAOYSA-N
SMILES CCCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
Molecular Formula C18H24Cl2N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 1.472 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 136.080 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
ATP-dependent DNA helicase Q1 Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 25118.9 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
Thioredoxin glutathione reductase Potency = 4466.8 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
Unchecked Potency = 35481.3 nM PUBCHEM_BIOASSAY: Quantitative High-Throughput Screen for Regulators of Epigenetic Control. (Class of assay: confirmatory) [Related pubchem assays: 1041, 1039, 890, 1036, 1653, 1035, 1043, 1038, 990, 597, 1042, 1037 ] CHEMBL1201862
DNA polymerase beta Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Histone acetyltransferase GCN5 Potency 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] CHEMBL1201862
Unchecked Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Chronic Active B-Cell Receptor Signaling. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485345, AID485355] CHEMBL1201862
Vitamin D receptor Potency 25118.9 nM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] CHEMBL1201862
Importin subunit beta-1/Snurportin-1 Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] CHEMBL1201862
ATP-dependent DNA helicase Q1 Potency 50118.7 nM PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1) - Round 2 Cherry Picks. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2367, AID593, AID594] CHEMBL1201862
Thioredoxin reductase 1, cytoplasmic Potency 56234.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] CHEMBL1201862
DNA polymerase iota Potency 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 5741.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] CHEMBL1201862
DNA polymerase eta Potency 28183.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
DNA polymerase kappa Potency 70794.6 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] CHEMBL1201862
Geminin Potency 29092.9 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
Glutaminase kidney isoform, mitochondrial Potency 31622.8 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
DNA dC->dU-editing enzyme APOBEC-3G Potency 22387.2 nM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 29092.9 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 39810.7 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 22387.2 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 8912.5 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 14125.4 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 2818.4 nM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 29092.9 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-IDH1KD cell line. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 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 20596.2 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
Isocitrate dehydrogenase [NADP] cytoplasmic Potency 29092.9 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 25118.9 nM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 37685.8 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 44668.4 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862