Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001882 7
Target name Tax id
Guanine nucleotide-binding protein G(s)
subunit alpha
Microtubule-associated protein tau
ATPase family AAA domain-containing protein 5
4'-phosphopantetheinyl transferase ffp
Heat shock factor protein 1
Tyrosyl-DNA phosphodiesterase 1
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
Ataxin-2
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein
DNA polymerase beta
Nuclear factor erythroid 2-related factor 2
Glutaminase kidney isoform
mitochondrial
470.529
Chemical Representations
InChI InChI=1S/C27H26N4O4/c1-35-22-12-10-20(11-13-22)29-14-16-30(17-15-29)25(32)18-19-6-8-21(9-7-19)31-26(33)23-4-2-3-5-24(23)28-27(31)34/h2-13H,14-18H2,1H3,(H,28,34)
InChI Key NYNNDZSAEYIPDR-UHFFFAOYSA-N
SMILES COc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1
Molecular Formula C27H26N4O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Unmatch
Calculated Properties
logP 2.579 Computed by RDKit
Heavy Atom Count 35 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 87.640 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Heat shock factor protein 1 EC50 > 195000.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 16360.1 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 23109.3 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
Plasmodium falciparum Potency 5221.3 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
Glutaminase kidney isoform, mitochondrial Potency 22387.2 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 22387.2 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 7079.5 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 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 25929.0 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
Unchecked Potency 31622.8 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862