Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002091 7
Target name Tax id
Mothers against decapentaplegic homolog 3 9606.0
Geminin 9606.0
Microtubule-associated protein tau 9606.0
Lysine-specific demethylase 4A 9606.0
Ataxin-2 9606.0
Niemann-Pick C1 protein 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Nuclear receptor ROR-gamma 9606.0
Ubiquitin-conjugating enzyme E2 N 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Isocitrate dehydrogenase [NADP] cytoplasmic 9606.0
Rap guanine nucleotide exchange factor 3 9606.0
Cyclin-dependent kinase 1 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
Cellular tumor antigen p53 9606.0
DNA polymerase beta 9606.0
ATP-dependent Clp protease proteolytic subunit 9606.0
Cyclin-dependent kinase 5/CDK5 activator 1 9606.0
Runt-related transcription factor 1/Core-binding factor subunit beta 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 9606.0
Lysine-specific demethylase 4D-like 9606.0
Glucagon-like peptide 1 receptor 9606.0
374.876
Chemical Representations
InChI InChI=1S/C18H23ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,10-11,13,26H,4,9H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChI Key PLSQJQBMTUJOLL-CYBMUJFWSA-N
SMILES CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Molecular Formula C18H23ClN6O
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 3.987 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 87.890 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Cyclin-dependent kinase 1 IC50 = 300000.0 nM Binding affinity to cyclin-dependent kinase 1 (CDK1) CHEMBL1135432
Unchecked IC50 = 4.0 nM Inhibition of cyclin dependent kinase CHEMBL1149915
Lysine-specific demethylase 4D-like Potency = 5011.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Saccharomyces cerevisiae Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 17782.8 nM PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Microtubule-associated protein tau Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 3162.3 nM PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Niemann-Pick C1 protein Potency = 3981.1 nM PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 5623.4 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4A Potency 50118.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] CHEMBL1201862
Unchecked Potency 23109.3 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors: counterscreen for cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504444] CHEMBL1201862
Unchecked AC50 = 6403.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Inhibitors of Cancer Stem Cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2717, AID2721] CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 23109.3 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Ubiquitin-conjugating enzyme E2 N IC50 > 20000.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] CHEMBL1201862
Cyclin-dependent kinase 5/CDK5 activator 1 AC50 = 275.0 nM PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916] CHEMBL1201862
Cellular tumor antigen p53 Potency 44668.4 nM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] CHEMBL1201862
Unchecked Potency 2238.7 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
Bromodomain adjacent to zinc finger domain protein 2B Potency 50118.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 7304.8 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
Runt-related transcription factor 1/Core-binding factor subunit beta Potency 3981.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] CHEMBL1201862
Plasmodium falciparum Potency 5221.3 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
Unchecked AC50 = 6738.0 nM PUBCHEM_BIOASSAY: Dose Response HTS Screen to Identify Cytotoxic Compounds of HMLE_sh_eGFP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2721] CHEMBL1201862
HepG2 Potency 14125.4 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] CHEMBL1201862
Dual specificity tyrosine-phosphorylation-regulated kinase 1A AC50 = 14530.0 nM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] CHEMBL1201862
Unchecked Potency 4466.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Cell Surface uPA Generation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493178] CHEMBL1201862
Plasmodium falciparum Potency 11689.1 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
Mothers against decapentaplegic homolog 3 Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Unchecked Potency 794.3 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists: Cytotox Screen. (Class of assay: confirmatory) CHEMBL1201862
ATP-dependent Clp protease proteolytic subunit Potency 25118.9 nM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 11220.2 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 2909.3 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 15848.9 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 446.7 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 891.3 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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 9200.0 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 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
Isocitrate dehydrogenase [NADP] cytoplasmic Potency 18356.4 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
Unchecked Potency 28183.8 nM PubChem BioAssay. qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primary qHTS. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 10000.0 nM PubChem BioAssay. qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: Venus Reporter Primary qHTS. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 12589.3 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862