Detailed information for compound 1392257

Basic information

Technical information
  • TDR Targets ID: 1392257
  • Name: 2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexa ne-1-carboxylic acid
  • MW: 309.788 | Formula: C16H20ClNO3
  • H donors: 2 H acceptors: 3 LogP: 3.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCCC1C(=O)O)NCCc1cccc(c1)Cl
  • InChi: 1S/C16H20ClNO3/c17-12-5-3-4-11(10-12)8-9-18-15(19)13-6-1-2-7-14(13)16(20)21/h3-5,10,13-14H,1-2,6-9H2,(H,18,19)(H,20,21)
  • InChiKey: LYYAGVSPDZKKHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(3-chlorophenyl)ethylamino]-oxomethyl]-1-cyclohexanecarboxylic acid
  • 2-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
  • Oprea1_562511
  • SMR000072012
  • IVK/9487935
  • MLS000063071

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens trace amine associated receptor 1 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0067 0.1085 0.1085
Echinococcus multilocularis chromatin regulatory protein sir2 0.0259 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1531 0.1531
Schistosoma mansoni chromatin regulatory protein sir2 0.0178 0.6219 0.6219
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1808 0.1808
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.3716 0.3716
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0259 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0178 0.6219 0.6219
Schistosoma mansoni chromatin regulatory protein sir2 0.0259 1 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.1808 0.0811
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0067 0.1085 0.1085
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3716 0.3716
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0259 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0103 0.2745 0.2745
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1531 0.1531
Brugia malayi transcriptional regulator, Sir2 family protein 0.0067 0.1085 0.1085
Loa Loa (eye worm) RNA binding protein 0.0076 0.1531 0.05
Leishmania major silent information regulator 2, putative 0.0259 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0103 0.2745 0.2745
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1808 0.1808
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0259 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0067 0.1085 0.1085
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1531 0.05
Brugia malayi Melibiase family protein 0.0082 0.1808 0.1808
Echinococcus granulosus tar DNA binding protein 0.0076 0.1531 0.1531
Brugia malayi transcriptional regulator, Sir2 family protein 0.0067 0.1085 0.1085
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1531 0.1531
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0103 0.2745 0.1862
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3716 0.3716
Plasmodium vivax NAD-dependent deacetylase, putative 0.0103 0.2745 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3716 0.3716
Schistosoma mansoni chromatin regulatory protein sir2 0.0067 0.1085 0.1085
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0259 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0178 0.6219 0.5758
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0103 0.2745 0.1862
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1531 0.05
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0103 0.2745 0.1862
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0067 0.1085 0.1085
Toxoplasma gondii histone deacetylase SIR2 0.0103 0.2745 0.6308
Loa Loa (eye worm) hypothetical protein 0.0178 0.6219 0.5758
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0178 0.6219 0.5758
Schistosoma mansoni chromatin regulatory protein sir2 0.0067 0.1085 0.1085
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0103 0.2745 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0259 1 1
Giardia lamblia Hypothetical protein 0.0259 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1531 0.1531
Schistosoma mansoni chromatin regulatory protein sir2 0.0259 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0103 0.2745 0.1862
Loa Loa (eye worm) hypothetical protein 0.0111 0.3122 0.2285
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1531 0.1531
Brugia malayi RNA binding protein 0.0076 0.1531 0.1531
Schistosoma mansoni chromatin regulatory protein sir2 0.0259 1 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.3716 0.3716
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3716 0.3716
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1531 0.1531
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0178 0.6219 0.5758
Echinococcus granulosus chromatin regulatory protein sir2 0.0259 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0259 1 1
Giardia lamblia Transcriptional regulator, Sir2 family 0.0103 0.2745 0.1862
Toxoplasma gondii melibiase subfamily protein 0.0124 0.3716 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0178 0.6219 0.5758
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0259 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0067 0.1085 0.1085
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1531 0.1531
Brugia malayi TAR-binding protein 0.0076 0.1531 0.1531
Brugia malayi NAD-dependent deacetylase SIRT1 0.0178 0.6219 0.6219
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0178 0.6219 0.5758
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0103 0.2745 0.1862
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.3716 0.3716
Entamoeba histolytica hypothetical protein, conserved 0.0067 0.1085 0.1085
Loa Loa (eye worm) hypothetical protein 0.0082 0.1808 0.0811
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0259 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0259 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0178 0.6219 0.6219
Loa Loa (eye worm) transcriptional regulator 0.0259 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0103 0.2745 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0103 0.2745 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.503 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 29.91 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1636 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) 0.7079 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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