Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001830 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 9606.0
Cruzipain 9606.0
Beta-lactamase AmpC 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
Vitamin D receptor 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
Inositol monophosphatase 1 9606.0
DNA polymerase beta 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
465.575
Chemical Representations
InChI InChI=1S/C25H27N3O4S/c1-16-12-17(2)20(18(3)13-16)15-28-21-8-11-33-23(21)24(30)27(25(28)31)9-4-7-22(29)26-14-19-6-5-10-32-19/h5-6,8,10-13H,4,7,9,14-15H2,1-3H3,(H,26,29)
InChI Key LTFAEMMVJMLDFG-UHFFFAOYSA-N
SMILES Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1
Molecular Formula C25H27N3O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.888 Computed by RDKit
Heavy Atom Count 33 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 86.240 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Cruzipain Potency = 31622.8 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
Unchecked Potency = 14581.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 25118.9 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 = 891.3 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
Inositol monophosphatase 1 Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Vitamin D receptor Potency 25118.9 nM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] CHEMBL1201862
Chromobox protein homolog 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862
Unchecked Potency 14575.0 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249, AID540278] CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 1778.3 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 47754.8 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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
Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 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