Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003036 2
Target name Tax id
Cytochrome P450 3A4 9606.0
Cytochrome P450 2C9 9606.0
Adenosine deaminase 9606.0
Hypoxia-inducible factor 1 alpha 9606.0
Thyroid stimulating hormone receptor 9606.0
Cytochrome P450 2D6 9606.0
Cytochrome P450 2C19 9606.0
Cytochrome P450 1A2 9606.0
277.372
Chemical Representations
InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11-/m0/s1
InChI Key IOSAAWHGJUZBOG-QWRGUYRKSA-N
SMILES CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21
Molecular Formula C14H23N5O
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 2.301 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 89.850 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine deaminase Ki = 80.0 nM Compound was evaluated for the inhibition of adenosine deaminase CHEMBL1121750
Thyroid stimulating hormone receptor Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) CHEMBL1201862
Hypoxia-inducible factor 1 alpha Potency = 1258.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] CHEMBL1201862
Hypoxia-inducible factor 1 alpha Potency = 1258.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] CHEMBL1201862
Thyroid stimulating hormone receptor Potency = 31622.8 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
Cytochrome P450 3A4 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
Cytochrome P450 3A4 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
Cytochrome P450 2C9 AC50 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 2C19 AC50 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
Cytochrome P450 3A4 AC50 = 15848.93 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 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