Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001769 7
Target name Tax id
Cytochrome P450 3A4 9606.0
Cruzipain 9606.0
Cytochrome P450 2C9 9606.0
Ferritin light chain 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Cytochrome P450 2C19 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Thyroid stimulating hormone receptor 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
Neuropeptide S receptor 9606.0
MAP kinase ERK2 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
Cytochrome P450 2D6 9606.0
Ubiquitin carboxyl-terminal hydrolase 2 9606.0
DNA polymerase beta 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Cytochrome P450 1A2 9606.0
461.522
Chemical Representations
InChI InChI=1S/C25H27N5O4/c1-3-34-21(31)17-30-20(26-23-22(30)24(32)27-25(33)28(23)2)16-29(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3,(H,27,32,33)
InChI Key CJIQQWDNAAATEV-UHFFFAOYSA-N
SMILES CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
Molecular Formula C25H27N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 2.189 Computed by RDKit
Heavy Atom Count 34 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 9 Computed by RDKit
Topological Polar Surface Area 102.220 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Thyroid stimulating hormone receptor Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 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
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
Ferritin light chain Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] CHEMBL1201862
MAP kinase ERK2 Potency = 6309.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 3548.1 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
Thyroid stimulating hormone receptor Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) CHEMBL1201862
Ubiquitin carboxyl-terminal hydrolase 2 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) CHEMBL1201862
Neuropeptide S receptor Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 12995.3 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Unchecked Potency 35481.3 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
Bromodomain adjacent to zinc finger domain protein 2B Potency 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
Cytochrome P450 2D6 AC50 = 31622.78 nM 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 2C19 AC50 = 15848.93 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 3A4 AC50 = 25118.86 nM 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 2C9 AC50 = 14125.38 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 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
Plasmodium falciparum Potency 3294.4 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 5858.4 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 8912.5 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 25929.0 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 29092.9 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