Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001547 7
Target name Tax id
FAD-linked sulfhydryl oxidase ALR 9606.0
Serum albumin 9606.0
Prelamin-A/C 9606.0
Geminin 9606.0
DNA polymerase kappa 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Microtubule-associated protein tau 9606.0
Putative fructose-1 9606.0
6-bisphosphate aldolase 9606.0
78 kDa glucose-regulated protein 9606.0
DNA polymerase eta 9606.0
Nonstructural protein 1 9606.0
Nuclear receptor ROR-gamma 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Beta-lactamase AmpC 9606.0
Large T antigen 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Rap guanine nucleotide exchange factor 3 9606.0
Bloom syndrome protein 9606.0
Werner syndrome ATP-dependent helicase 9606.0
DNA polymerase beta 9606.0
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 9606.0
15-hydroxyprostaglandin dehydrogenase [NAD+] 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
DNA polymerase iota 9606.0
Luciferin 4-monooxygenase 9606.0
Rac GTPase-activating protein 1 9606.0
Lysine-specific demethylase 4D-like 9606.0
360.377
Chemical Representations
InChI InChI=1S/C19H16N6O2/c26-15-7-6-14(8-16(15)27)9-23-24-18-17-19(21-11-20-18)25(12-22-17)10-13-4-2-1-3-5-13/h1-9,11-12,26-27H,10H2,(H,20,21,24)/b23-9+
InChI Key FCDDGJOIBPAXKD-NUGSKGIGSA-N
SMILES Oc1ccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)cc1O
Molecular Formula C19H16N6O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 2.732 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 108.450 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Prelamin-A/C Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Unchecked IC50 = 10140.0 nM PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to identify compounds that inhibit the ATPase activity of Tag - Counter Screen. (Class of assay: confirmatory) [Related pubchem assays: 1903, 1909, 2102 ] CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 25118.9 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
Aldehyde dehydrogenase 1A1 Potency = 39810.7 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 = 29092.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Nonstructural protein 1 Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) CHEMBL1201862
Putative fructose-1,6-bisphosphate aldolase Potency = 15811.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] CHEMBL1201862
Beta-lactamase AmpC Potency = 63095.7 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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
Nuclear receptor ROR-gamma Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 3548.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked EC50 = 7620.0 nM PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators of the adaptive arm of the Unfolded Protein Response via a luminescent-based reporter assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463104, AID463126] CHEMBL1201862
FAD-linked sulfhydryl oxidase ALR AC50 = 2190.0 nM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] CHEMBL1201862
Unchecked EC50 = 13100.0 nM PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the apoptotic arm of the Unfolded Protein response via a luminescent-based reporter assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449763, AID449771] CHEMBL1201862
Unchecked EC50 = 22800.0 nM PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of the apoptotic arm of the Unfolded Protein Response via a luminescent-based reporter assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449763, AID449771] CHEMBL1201862
Unchecked EC50 = 11000.0 nM PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the adaptive arm of the Unfolded Protein response via a luminescent-based reporter assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463104, AID463126] CHEMBL1201862
Large T antigen IC50 3870.0 nM PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 23109.3 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 8199.5 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
DNA polymerase iota Potency 2238.7 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
DNA polymerase eta Potency 3162.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
DNA polymerase kappa Potency 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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 9528.3 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
Unchecked Potency 32642.7 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 35481.3 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
78 kDa glucose-regulated protein Potency 10000.0 nM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: 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 MCF 10a normal breast cells. (Class of assay: confirmatory) CHEMBL1201862
Rac GTPase-activating protein 1 IC50 22960.0 nM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) CHEMBL1201862
Unchecked IC50 40750.0 nM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Counter Screen Coupled Enzyme. (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
Werner syndrome ATP-dependent helicase Potency 17782.8 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 26854.5 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 16360.1 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
Unchecked IC50 > 94104.0 nM PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled TCR probe. (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 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
Serum albumin IC50 > 94104.0 nM PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) CHEMBL1201862
Werner syndrome ATP-dependent helicase Potency 7636.5 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase: Confirmatory Assay for Cherry-picked Compounds.. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 19182.1 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase: Thiazole Orange DNA Binding Counterscreen. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase eta Potency 47754.8 nM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
Bloom syndrome protein Potency 2414.9 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase: BLM Helicase Counterscreen for WRN Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 3162.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 10000.0 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862