Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001552 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Nonstructural protein 1 9606.0
Relaxin receptor 1 9606.0
Ubiquitin-conjugating enzyme E2 N 9606.0
Relaxin receptor 2 9606.0
Histone acetyltransferase GCN5 9606.0
DNA polymerase iota 9606.0
DNA polymerase beta 9606.0
Vasopressin V1b receptor 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
497.625
Chemical Representations
InChI InChI=1S/C24H31N7O3S/c25-35(33,34)19-7-5-17(6-8-19)9-12-26-24(32)18-10-14-30(15-11-18)22-21-23(28-16-27-22)31-13-3-1-2-4-20(31)29-21/h5-8,16,18H,1-4,9-15H2,(H,26,32)(H2,25,33,34)
InChI Key ALFMYIWPXBKBJK-UHFFFAOYSA-N
SMILES NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
Molecular Formula C24H31N7O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 1.775 Computed by RDKit
Heavy Atom Count 35 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 136.100 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Nonstructural protein 1 Potency = 354.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Relaxin receptor 1 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) CHEMBL1201862
Relaxin receptor 1 Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) CHEMBL1201862
Relaxin receptor 2 Potency 38876.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP2 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 1299.5 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Ubiquitin-conjugating enzyme E2 N IC50 > 20000.0 nM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] CHEMBL1201862
Histone acetyltransferase GCN5 Potency 398.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] CHEMBL1201862
Relaxin receptor 1 Potency 34649.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP1 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489043, AID492948] CHEMBL1201862
Vasopressin V1b receptor Potency 38876.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] 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
DNA polymerase iota Potency 79432.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Relaxin receptor 1 Potency 27522.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 14125.4 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862