Detailed information for compound 1445593

Basic information

Technical information
  • TDR Targets ID: 1445593
  • Name: 4-chloro-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydr o-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulf anyl-4-methyl-1,2,4-triazol-3-yl]methyl]benza mide
  • MW: 501.024 | Formula: C22H21ClN6O2S2
  • H donors: 2 H acceptors: 5 LogP: 4.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(NC(=O)CSc2nnc(n2C)CNC(=O)c2ccc(cc2)Cl)sc2c1CCCC2
  • InChi: 1S/C22H21ClN6O2S2/c1-29-18(11-25-20(31)13-6-8-14(23)9-7-13)27-28-22(29)32-12-19(30)26-21-16(10-24)15-4-2-3-5-17(15)33-21/h6-9H,2-5,11-12H2,1H3,(H,25,31)(H,26,30)
  • InChiKey: UGCWWTXOIFWAHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
  • 4-chloro-N-[[5-[[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxoethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
  • 4-chloro-N-[[5-[[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
  • 4-chloro-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
  • MLS000535609
  • SMR000143045
  • ZINC02842147
  • STK114748
  • 4-chloro-N-{[5-({2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1992 0.1992
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1992 0.1992
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1992 0.1992
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.1245 0.1245
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.3055 0.3055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1992 0.1992
Schistosoma mansoni hypothetical protein 0.0161 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1611 0.4014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1992 0.1992
Echinococcus multilocularis geminin 0.0161 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0226 0.0226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1992 0.1992
Loa Loa (eye worm) hypothetical protein 0.0041 0.1431 0.3541
Schistosoma mansoni hypothetical protein 0.0022 0.008 0.008
Brugia malayi Bromodomain containing protein 0.0041 0.1425 0.2673
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0226 0.0226
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.3055 0.3055
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0045 0.1757 0.4395
Loa Loa (eye worm) hypothetical protein 0.0075 0.3894 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.1245 0.1245
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1992 0.5013
Schistosoma mansoni bromodomain containing protein 0.0067 0.3327 0.3327
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1992 0.4159
Brugia malayi Bromodomain containing protein 0.008 0.422 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1992 0.1992
Schistosoma mansoni hypothetical protein 0.0161 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 28.1838 um 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))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um 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)] ChEMBL. No reference
Potency (binding) = 31.6228 um 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)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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