Detailed information for compound 1433431

Basic information

Technical information
  • TDR Targets ID: 1433431
  • Name: 6-[(4-ethylphenyl)carbamoyl]cyclohex-3-ene-1- carboxylic acid
  • MW: 273.327 | Formula: C16H19NO3
  • H donors: 2 H acceptors: 3 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)NC(=O)C1CC=CCC1C(=O)O
  • InChi: 1S/C16H19NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,17,18)(H,19,20)
  • InChiKey: WNWHAXWVEYGZNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[(4-ethylphenyl)amino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid
  • MLS000110540
  • SMR000106469
  • STK063045

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum M17 leucyl aminopeptidase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
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
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0127 0.093 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0052 0.0118 0.1052
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 0.012 0.0848 0.9093
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0127 0.093 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0022 0.0117
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0022 0.0022
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0127 0.093 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 0.012 0.0848 0.9093
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2557 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0022 0.0117
Onchocerca volvulus 0.0043 0.0022 0.5
Echinococcus multilocularis leucine aminopeptidase protein 0.0127 0.093 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0127 0.093 1
Brugia malayi beta-lactamase 0.0043 0.0022 0.0022
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0022 0.0117
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0119 0.0843 0.9039
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0119 0.0843 0.9039
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase family 2, putative 0.0083 0.0451 0.4716
Schistosoma mansoni ubiquitin-specific peptidase 7 (C19 family) 0.012 0.0848 1
Echinococcus granulosus leucine aminopeptidase protein 0.0127 0.093 1
Trypanosoma cruzi ubiquitin hydrolase, putative 0.0119 0.0843 0.9039
Mycobacterium ulcerans leucyl aminopeptidase 0.0127 0.093 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0022 0.0117
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0079 0.0405 0.4726
Trichomonas vaginalis ubiquitin specific protease, putative 0.0052 0.0118 0.1267
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0057 0.0163 0.1815
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0022 0.0117
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 0.0079 0.041 0.4269
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.012 0.0848 0.0848
Toxoplasma gondii leucyl aminopeptidase LAP 0.0127 0.093 1
Trypanosoma cruzi ubiquitin hydrolase, putative 0.0052 0.0118 0.1052
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0057 0.0163 0.1815
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0127 0.093 1
Onchocerca volvulus 0.0043 0.0022 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0022 0.0022
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0127 0.093 0.3583
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0966 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0057 0.0163 0.1815
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0119 0.0843 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0127 0.093 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0277 0.0256
Onchocerca volvulus 0.0043 0.0022 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0022 0.0106
Loa Loa (eye worm) hypothetical protein 0.095 0.9827 0.9826
Chlamydia trachomatis cytosol aminopeptidase 0.0127 0.093 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0022 0.0117
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0079 0.0405 0.4726
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0079 0.0405 0.4726
Plasmodium falciparum M17 leucyl aminopeptidase 0.0127 0.093 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 0.0079 0.041 0.4269
Brugia malayi beta-lactamase family protein 0.0043 0.0022 0.0022
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0127 0.093 1
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.012 0.0848 0.0828

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.48 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.642 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)] ChEMBL. No reference
IC50 (binding) > 73.456 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 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 (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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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