Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003855 7
Target name Tax id
Cytochrome P450 3A4
Cruzipain
Cytochrome P450 2C9
Nuclear receptor ROR-gamma
Importin subunit beta-1/Snurportin-1
ATPase family AAA domain-containing protein 5
Vitamin D receptor
Huntingtin
Menin/Histone-lysine N-methyltransferase MLL
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
Cytochrome P450 2D6
Thioredoxin glutathione reductase
DNA polymerase beta
Cytochrome P450 2C19
Guanine nucleotide-binding protein G(s)
subunit alpha
Cytochrome P450 1A2
483.328
Chemical Representations
InChI InChI=1S/C20H11F6N5O3/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)11-5-3-10(8-27)4-6-11)31(17(33)29-16(13)32)9-12-2-1-7-34-12/h1-7H,9H2,(H,28,30)(H,29,32,33)
InChI Key CKYDEVZNNNLHGK-UHFFFAOYSA-N
SMILES N#Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccco3)C(C(F)(F)F)(C(F)(F)F)N2)cc1
Molecular Formula C20H11F6N5O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 3.051 Computed by RDKit
Heavy Atom Count 34 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 3 Computed by RDKit
Topological Polar Surface Area 116.180 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Huntingtin Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] CHEMBL1201862
Cruzipain Potency = 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] CHEMBL1201862
Nuclear receptor ROR-gamma Potency = 35481.3 nM PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
Thioredoxin glutathione reductase Potency = 56234.1 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 8912.5 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
Nuclear receptor ROR-gamma Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
Unchecked EC50 = 31160.0 nM PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP region in Salmonella typhi identified in the primary screen. (Class of assay: confirmatory) [Related pubchem assays: 1850, 1864, 1985 ] CHEMBL1201862
DNA polymerase beta Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 7943.3 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
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 100000.0 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 18356.4 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
Cytochrome P450 2C9 AC50 = 398.11 nM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active CHEMBL1201862
Cytochrome P450 2D6 AC50 PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active CHEMBL1201862
Cytochrome P450 3A4 AC50 PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active CHEMBL1201862
Cytochrome P450 2C19 AC50 = 12589.25 nM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active CHEMBL1201862
Cytochrome P450 1A2 AC50 PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active CHEMBL1201862
Vitamin D receptor Potency 89125.1 nM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] CHEMBL1201862
Importin subunit beta-1/Snurportin-1 Potency 56234.1 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 46.5 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
Plasmodium falciparum Potency 8275.3 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
Guanine nucleotide-binding protein G(s), subunit alpha Potency 11220.2 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Unchecked IC50 = 5690.0 nM PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify molecules that bind r(CAG) RNA repeats. (Class of assay: confirmatory) CHEMBL1201862
No relevant target IC50 > 29906.0 nM PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluorescent based biochemical dose response assay for inhibitors of the DNA-based (5'CAG/3'GTC) TO-PRO-1 dye complex. (Class of assay: confirmatory) CHEMBL1201862