Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001852 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 9606.0
Cruzipain 9606.0
Nonstructural protein 1 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Ferritin light chain 9606.0
Survival motor neuron protein 9606.0
Arachidonate 15-lipoxygenase 9606.0
type II 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Huntingtin 9606.0
Lysine-specific demethylase 4A 9606.0
Neuropeptide S receptor 9606.0
Thioredoxin reductase 1 9606.0
cytoplasmic 9606.0
DNA polymerase beta 9606.0
Glucagon-like peptide 1 receptor 9606.0
Geminin 9606.0
413.543
Chemical Representations
InChI InChI=1S/C22H27N3O3S/c26-20-19-17-8-2-1-3-9-18(17)29-21(19)24(13-12-23-10-4-5-11-23)22(27)25(20)15-16-7-6-14-28-16/h6-7,14H,1-5,8-13,15H2
InChI Key WKFKCGKWWICLCM-UHFFFAOYSA-N
SMILES O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
Molecular Formula C22H27N3O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 3.231 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 0 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 60.380 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Huntingtin Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] CHEMBL1201862
Survival motor neuron protein Potency = 11.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) CHEMBL1201862
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 EC50 > 30000.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify Cytotoxic Compounds of NIH3T3 cells. (Class of assay: confirmatory) [Related pubchem assays: 1885, 1968 ] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 5011.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
Unchecked EC50 = 331.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to Identify Inhibitors of Trypanosoma cruzi Replication. (Class of assay: confirmatory) [Related pubchem assays: 1885, 1968 ] CHEMBL1201862
Nonstructural protein 1 Potency = 11220.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Ferritin light chain Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] CHEMBL1201862
DNA polymerase beta Potency = 8912.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Neuropeptide S receptor Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4A Potency 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] CHEMBL1201862
Arachidonate 15-lipoxygenase, type II Potency 1995.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] CHEMBL1201862
Chromobox protein homolog 1 Potency 50118.7 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
Thioredoxin reductase 1, cytoplasmic Potency 50118.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] CHEMBL1201862
Plasmodium falciparum Potency 18526.0 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
HEK293 Potency 29081.0 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] CHEMBL1201862
Unchecked Potency 32629.4 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
Unchecked Potency 10000.0 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 25929.0 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 28183.8 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 75686.3 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 11582.1 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 8199.5 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