Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003867 7
Target name Tax id
Nuclear receptor ROR-gamma
ATPase family AAA domain-containing protein 5
Tyrosyl-DNA phosphodiesterase 1
Ras-related protein Rab-9A
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
Mothers against decapentaplegic homolog 3
Luciferin 4-monooxygenase
DNA polymerase beta
Niemann-Pick C1 protein
Lysine-specific demethylase 4D-like
Guanine nucleotide-binding protein G(s)
subunit alpha
416.437
Chemical Representations
InChI InChI=1S/C23H20N4O4/c1-26-21(24)19(22(29)27(2)23(26)30)20(28)16-12-18(13-8-10-14(31-3)11-9-13)25-17-7-5-4-6-15(16)17/h4-12H,24H2,1-3H3
InChI Key OUSIRBJISMGPMK-UHFFFAOYSA-N
SMILES COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1
Molecular Formula C23H20N4O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Unmatch
Calculated Properties
logP 2.121 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 109.210 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Lysine-specific demethylase 4D-like Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
microRNA 21 Potency = 1468.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Activators of miR-21. (Class of assay: confirmatory) CHEMBL1201862
Ras-related protein Rab-9A Potency = 1258.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 11220.2 nM PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
Niemann-Pick C1 protein Potency = 2238.7 nM PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
microRNA 21 Potency = 1468.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Inhibitors of miR-21. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 5171.4 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
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 446.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 6510.4 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 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
Unchecked Potency 1412.5 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 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
Mothers against decapentaplegic homolog 3 Potency 35481.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Luciferin 4-monooxygenase Potency 379.3 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
Guanine nucleotide-binding protein G(s), subunit alpha Potency 2238.7 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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 absence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 3162.3 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862