Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.008141 7
Target name Tax id
Thioredoxin reductase 1
cytoplasmic
Dengue virus type 2 NS3 protein
Serine/threonine-protein kinase PLK1
Aldehyde dehydrogenase 1A1
Ferritin light chain
Lysosomal alpha-glucosidase
Microtubule-associated protein tau
Importin subunit beta-1/Snurportin-1
4'-phosphopantetheinyl transferase ffp
DNA polymerase eta
Glutaminase kidney isoform
mitochondrial
Guanine nucleotide-binding protein G(s)
subunit alpha
Alpha-galactosidase A
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha
Hypoxia-inducible factor 1 alpha
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
ATP-dependent Clp protease proteolytic subunit
Chromobox protein homolog 1
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
15-hydroxyprostaglandin dehydrogenase [NAD+]
Runt-related transcription factor 1/Core-binding factor subunit beta
Putative uncharacterized protein
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1
DNA polymerase iota
Thioredoxin glutathione reductase
Lysine-specific demethylase 4D-like
282.390
Chemical Representations
InChI InChI=1S/C12H14N2O2S2/c1-3-12(2)4-6-7(5-17-12)18-10-8(6)9(15)13-11(16)14-10/h3-5H2,1-2H3,(H2,13,14,15,16)
InChI Key JUQCFBFVMLSKFD-UHFFFAOYSA-N
SMILES CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
Molecular Formula C12H14N2O2S2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 2.236 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 4 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 1 Computed by RDKit
Topological Polar Surface Area 65.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Lysine-specific demethylase 4D-like Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Hypoxia-inducible factor 1 alpha Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 31622.8 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
Thioredoxin glutathione reductase Potency = 56234.1 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Ferritin light chain Potency = 39810.7 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
Hypoxia-inducible factor 1 alpha Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] CHEMBL1201862
Alpha-galactosidase A Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 35481.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] CHEMBL1201862
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 38500.0 nM PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding between the RUNX1 Runt domain and CBFb-SMMHC via a fluorescence resonance energy transfer (FRET) assay. Inhibition of protein-protein interaction using fluorescence resonance energy transfer (FRET) assay Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1438, AID1496, AID1502, AID1550, AID1560, AID1645] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 45100.0 nM PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the RUNX1 Runt domain and CBFb-SMMHC via a time resolved fluorescence resonance energy transfer (TR-FRET) assay. Counterscreen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1434, AID1496, AID1502, AID1550, AID1560, AID1645] CHEMBL1201862
Importin subunit beta-1/Snurportin-1 Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] CHEMBL1201862
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 5623.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] CHEMBL1201862
Thioredoxin reductase 1, cytoplasmic Potency 19952.6 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
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 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
DNA polymerase eta Potency 25118.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
Dengue virus type 2 NS3 protein IC50 88670.0 nM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] CHEMBL1201862
Thioredoxin reductase 1, cytoplasmic Potency 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] CHEMBL1201862
Unchecked Potency 12589.3 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists: Cytotox Screen. (Class of assay: confirmatory) CHEMBL1201862
ATP-dependent Clp protease proteolytic subunit Potency 35481.3 nM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) CHEMBL1201862
Alpha-galactosidase A Potency 35481.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) CHEMBL1201862
Glutaminase kidney isoform, mitochondrial Potency 14125.4 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 1000.0 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
Putative uncharacterized protein Potency 44668.4 nM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha Potency 8912.5 nM PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 31622.8 nM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 21192.3 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 28183.8 nM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors: Orthogonal Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862