Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001883 7
Target name Tax id
Cytochrome P450 3A4 9606.0
Cytochrome P450 2C9 9606.0
Parathyroid hormone receptor 9606.0
Beta-lactamase AmpC 9606.0
Arachidonate 15-lipoxygenase 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
MAP kinase ERK2 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
Mothers against decapentaplegic homolog 3 9606.0
Cytochrome P450 2D6 9606.0
DNA polymerase beta 9606.0
Cytochrome P450 2C19 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Cytochrome P450 1A2 9606.0
498.638
Chemical Representations
InChI InChI=1S/C22H26N8O2S2/c1-15-25-26-22(34-15)33-14-6-9-30-17-18(27(2)21(32)24-19(17)31)23-20(30)29-12-10-28(11-13-29)16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,24,31,32)
InChI Key PASSSGCRHWJADT-UHFFFAOYSA-N
SMILES Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1
Molecular Formula C22H26N8O2S2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 2.092 Computed by RDKit
Heavy Atom Count 34 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 104.940 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Arachidonate 15-lipoxygenase Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) CHEMBL1201862
MAP kinase ERK2 Potency = 19952.6 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 = 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
Beta-lactamase AmpC Potency = 7943.3 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] CHEMBL1201862
DNA polymerase beta Potency = 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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
ATPase family AAA domain-containing protein 5 Potency 10000.0 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 = 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 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 = 2818.38 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 2C19 AC50 = 19952.62 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
Plasmodium falciparum Potency 14715.7 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
Mothers against decapentaplegic homolog 3 Potency 5011.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 50118.7 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 29092.9 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 20596.2 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
Parathyroid hormone receptor Potency 44668.4 nM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862