Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005861 7
Target name Tax id
Adenosine A2a receptor 9606.0
Glycoprotein hormones alpha chain 9606.0
Sentrin-specific protease 1 9606.0
Inositol monophosphatase 1 9606.0
Thioredoxin reductase 1 9606.0
cytoplasmic 9606.0
Dengue virus type 2 NS3 protein 9606.0
Glucose-6-phosphate 1-dehydrogenase 9606.0
Serine/threonine-protein kinase PLK1 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Lysosomal alpha-glucosidase 9606.0
Microtubule-associated protein tau 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
Glutaminase kidney isoform 9606.0
mitochondrial 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Pyruvate kinase isozymes M1/M2 9606.0
Nuclear receptor ROR-gamma 9606.0
Adenosine A2b receptor 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Rap guanine nucleotide exchange factor 3 9606.0
Histone-lysine N-methyltransferase 9606.0
H3 lysine-9 specific 3 9606.0
Adenosine A1 receptor 9606.0
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 9606.0
15-hydroxyprostaglandin dehydrogenase [NAD+] 9606.0
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 9606.0
mRNA interferase MazF 9606.0
DNA dC->dU-editing enzyme APOBEC-3F 9606.0
Luciferin 4-monooxygenase 9606.0
Adenosine A3 receptor 9606.0
271.276
Chemical Representations
InChI InChI=1S/C14H13N3O3/c1-16-11-10(13(19)17(2)14(16)20)15-9(12(11)18)8-6-4-3-5-7-8/h3-7,15,18H,1-2H3
InChI Key JYLPPQVMEIEYRY-UHFFFAOYSA-N
SMILES Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
Molecular Formula C14H13N3O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 0.938 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 1 Computed by RDKit
Topological Polar Surface Area 80.020 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A2b receptor Ki = 288.0 nM Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells CHEMBL1142545
Adenosine A2a receptor Ki = 1470.0 nM Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells CHEMBL1142545
Unchecked Ratio Ki = 5.1 Selectivity index, ratio of Ki for human cloned adenosine A2A receptor expressed in human HeLa cells to Ki for human cloned adenosine A2B receptor expressed in HEK293 cells CHEMBL1142545
Adenosine A1 receptor Ki Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells CHEMBL1142545
Adenosine A3 receptor Ki Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in human HeLa cells CHEMBL1142545
Menin/Histone-lysine N-methyltransferase MLL Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) 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
Pyruvate kinase isozymes M1/M2 Potency = 1412.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 11220.2 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
4'-phosphopantetheinyl transferase ffp Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 28183.8 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
Pyruvate kinase isozymes M1/M2 Potency = 1412.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] CHEMBL1201862
Inositol monophosphatase 1 Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 9540.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 2238.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
Glucose-6-phosphate 1-dehydrogenase IC50 > 80000.0 nM PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] CHEMBL1201862
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] CHEMBL1201862
Thioredoxin reductase 1, cytoplasmic Potency 79432.8 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
Dengue virus type 2 NS3 protein IC50 18500.0 nM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] CHEMBL1201862
mRNA interferase MazF EC50 = 23300.0 nM PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743] CHEMBL1201862
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 > 80000.0 nM PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] CHEMBL1201862
Luciferin 4-monooxygenase Potency 10691.0 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
mRNA interferase MazF EC50 = 33800.0 nM PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743] CHEMBL1201862
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 > 80000.0 nM PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] CHEMBL1201862
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein EC50 > 53000.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) CHEMBL1201862
DNA dC->dU-editing enzyme APOBEC-3F Potency 12589.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Glutaminase kidney isoform, mitochondrial Potency 35481.3 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Sentrin-specific protease 1 IC50 5990.0 nM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) CHEMBL1201862
Sentrin-specific protease 1 IC50 5270.0 nM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) CHEMBL1201862
Glycoprotein hormones alpha chain Potency 3981.1 nM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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 absence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 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
Serine/threonine-protein kinase PLK1 Potency 26679.5 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 35481.3 nM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 89125.1 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862