Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000002 7
Target name Tax id
Chromobox protein homolog 1
Ubiquitin carboxyl-terminal hydrolase 1
ATPase family AAA domain-containing protein 5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Luciferin 4-monooxygenase
DNA polymerase beta
Niemann-Pick C1 protein
Glucagon-like peptide 1 receptor
Cyclin-dependent kinase 5/CDK5 activator 1
331.763
Chemical Representations
InChI InChI=1S/C15H14ClN5O2/c1-8(2)21-7-17-11-12(19-15(16)20-13(11)21)18-10-5-3-9(4-6-10)14(22)23/h3-8H,1-2H3,(H,22,23)(H,18,19,20)
InChI Key YUHFBXLXZJQMEP-UHFFFAOYSA-N
SMILES CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21
Molecular Formula C15H14ClN5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP 3.502 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 92.930 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
microRNA 21 Potency = 16481.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Activators of miR-21. (Class of assay: confirmatory) CHEMBL1201862
Niemann-Pick C1 protein Potency = 3162.3 nM PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
microRNA 21 Potency = 16481.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Inhibitors of miR-21. (Class of assay: confirmatory) CHEMBL1201862
Cyclin-dependent kinase 5/CDK5 activator 1 AC50 = 22233.0 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
Unchecked Potency 6309.6 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
ATPase family AAA domain-containing protein 5 Potency 25918.5 nM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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
Plasmodium falciparum Potency 18526.0 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
Chromobox protein homolog 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862
Dual specificity tyrosine-phosphorylation-regulated kinase 1A AC50 = 4176.0 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
HepG2 Potency 707.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] CHEMBL1201862
Plasmodium falciparum Potency 18526.0 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
Luciferin 4-monooxygenase Potency 11995.5 nM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 10000.0 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Ubiquitin carboxyl-terminal hydrolase 1 Potency 8912.5 nM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 12589.3 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862