Detailed information for compound 880170

Basic information

Technical information
  • TDR Targets ID: 880170
  • Name: [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[d]thio phen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
  • MW: 344.36 | Formula: C17H13FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)COC(=O)c2ccc(cc2)F)sc2c1CCC2
  • InChi: 1S/C17H13FN2O3S/c18-11-6-4-10(5-7-11)17(22)23-9-15(21)20-16-13(8-19)12-2-1-3-14(12)24-16/h4-7H,1-3,9H2,(H,20,21)
  • InChiKey: WQZFOXJLYUBXBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl)amino]-2-oxo-ethyl] 4-fluorobenzoate
  • 4-fluorobenzoic acid [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl)amino]-2-oxoethyl] ester
  • 4-fluorobenzoic acid [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl)amino]-2-keto-ethyl] ester
  • 4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
  • MLS000568307
  • SMR000178610
  • BAS 08765130
  • ZINC00149787
  • TimTec1_008013
  • IDI1_033667

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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
Schistosoma mansoni dihydropteridine reductase 0.0092 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0092 0 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0092 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1352 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0092 0 0.5
Leishmania major oxidoreductase-like protein 0.0092 0 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0092 0 0.5
Trichomonas vaginalis hypothetical protein 0.1352 1 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0092 0 0.5
Leishmania major pteridine reductase 1 0.0092 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.1352 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1352 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1352 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1352 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1352 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0092 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0092 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0092 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0092 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0092 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0092 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0092 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1352 1 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Trypanosoma brucei pteridine reductase 1 0.0092 0 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0092 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0092 0 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0092 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.6891 uM 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] ChEMBL. No reference
Potency (functional) = 25.1189 um 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))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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