Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004097 7
Target name Tax id
Sphingomyelin phosphodiesterase 9606.0
NAD-dependent protein deacylase sirtuin-5 9606.0
mitochondrial 9606.0
Importin subunit beta-1/Snurportin-1 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
Lysine-specific demethylase 4A 9606.0
DNA polymerase eta 9606.0
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 9606.0
Glutaminase kidney isoform 9606.0
mitochondrial 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Caspase-6 9606.0
Histone-lysine N-methyltransferase 9606.0
H3 lysine-9 specific 3 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
Werner syndrome ATP-dependent helicase 9606.0
DNA polymerase beta 9606.0
Chromobox protein homolog 1 9606.0
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
DNA polymerase iota 9606.0
Luciferin 4-monooxygenase 9606.0
393.399
Chemical Representations
InChI InChI=1S/C21H19N3O5/c1-28-17-9-13-7-8-24-16(15(13)10-18(17)29-2)11-19(23-21(24)27)22-14-5-3-12(4-6-14)20(25)26/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)(H,22,23,27)
InChI Key CCECVUURRVFEMM-UHFFFAOYSA-N
SMILES COc1cc2c(cc1OC)-c1cc(Nc3ccc(C(=O)O)cc3)nc(=O)n1CC2
Molecular Formula C21H19N3O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 2.925 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 102.680 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 17600.0 nM PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 14125.4 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
DNA polymerase beta Potency = 50118.7 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
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 > 50000.0 nM PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2093, AID2489, AID2496, AID434980] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 50118.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
Bromodomain adjacent to zinc finger domain protein 2B Potency 70794.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
Plasmodium falciparum Potency 1651.1 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 79432.8 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
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
DNA polymerase eta Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
HEK293 Potency 22387.2 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
Luciferin 4-monooxygenase Potency 21331.3 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
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
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein IC50 > 47100.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) CHEMBL1201862
Sphingomyelin phosphodiesterase Potency 25118.9 nM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): 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
Werner syndrome ATP-dependent helicase Potency 7943.3 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase eta Potency 84921.4 nM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
Caspase-6 AC50 = 28930.0 nM PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 21192.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862
NAD-dependent protein deacylase sirtuin-5, mitochondrial AC50 = 4290.0 nM PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5. (Class of assay: confirmatory) CHEMBL1201862