Detailed information for compound 1127302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.768 | Formula: C17H15ClF3N3O2
  • H donors: 0 H acceptors: 2 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)OC(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
  • InChi: 1S/C17H15ClF3N3O2/c18-12-3-1-4-13(11-12)26-16(25)24-9-7-23(8-10-24)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2
  • InChiKey: VANQOAFYCGMJFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transient receptor potential cation channel, subfamily A, member 1 Starlite/ChEMBL References
Rattus norvegicus Anandamide amidohydrolase Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Anandamide amidohydrolase   579 aa 499 aa 24.6 %
Echinococcus multilocularis fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.3 %
Onchocerca volvulus Anandamide amidohydrolase   579 aa 539 aa 34.7 %
Echinococcus granulosus fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0062 0.2701 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0911 0.3327
Loa Loa (eye worm) amidase 0.0015 0.0232 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1207 0.443
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0175 0.0582
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0062 0.2701 0.2528
Schistosoma mansoni amidase 0.0123 0.5949 0.6112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0911 0.3327
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0062 0.2701 0.2528
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0062 0.2701 0.2528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0192 0.9587 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.5949 0.5853
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0015 0.0232 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0357 0.1259
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0909 0.3318
Loa Loa (eye worm) phosphatidylinositol 3 0.0017 0.0357 0.0599
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0357 0.1259
Leishmania major peptidylprolyl isomerase-like protein 0.0062 0.2701 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.019 0.0319
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0911 0.3327
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0051 0.2158 0.3418
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0232 0.5
Mycobacterium ulcerans amidase 0.0015 0.0232 0.0169
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0017 0.0357 0.0665
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0357 0.1259
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.1067 0.3908
Toxoplasma gondii target of rapamycin (TOR), putative 0.0038 0.1464 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0051 0.2158 0.7837
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0015 0.0232 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.1762 0.6497
Mycobacterium ulcerans amidase 0.0015 0.0232 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Leishmania major hypothetical protein, conserved 0.0015 0.0232 0.0169
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0017 0.0357 0.0665
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.2158 0.7975
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.1266 0.4648
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0062 0.2701 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.1604 0.5908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0062 0.2701 0.454
Loa Loa (eye worm) amidase 0.0015 0.0232 0.039
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0062 0.2701 1
Echinococcus multilocularis fk506 binding protein 0.0062 0.2701 0.2528
Mycobacterium ulcerans peptide amidase, GatA 0.0015 0.0232 0.0169
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0232 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Schistosoma mansoni immunophilin 0.0053 0.2254 0.2161
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0015 0.0232 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.5949 0.5853
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0062 0.2701 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0017 0.0357 0.0665
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.019 0.0319
Leishmania major phosphatidylinositol 3-kinase, putative 0.0017 0.0357 0.0665
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0062 0.2701 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0051 0.2158 0.2059
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0021 0.0573 0.1528
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0051 0.2158 0.7837
Mycobacterium ulcerans amidase 0.0015 0.0232 0.0169
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0062 0.2701 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0909 0.3318
Trichomonas vaginalis fk506-binding protein, putative 0.0062 0.2701 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0232 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.1067 0.3908
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0017 0.0357 0.0133
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0357 0.1259
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0051 0.2158 0.7837
Loa Loa (eye worm) hypothetical protein 0.0123 0.5949 1
Trichomonas vaginalis immunophilin, putative 0.0062 0.2701 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0051 0.2158 0.3627
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0062 0.2701 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0017 0.0357 0.0128
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0041 0.1606 0.5638
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.1604 0.5908
Loa Loa (eye worm) CYP4Cod1 0.0014 0.019 0.0319
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0051 0.2158 0.7837
Brugia malayi amidase 0.0123 0.5949 1
Leishmania major fk506-binding protein 1-like protein 0.0062 0.2701 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.2254 0.3788
Trypanosoma cruzi amidase, putative 0.0015 0.0232 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0909 0.3318
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0015 0.0232 0.0169
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0051 0.2158 0.1972
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0017 0.0357 0.0665
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0062 0.2701 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.2254 0.207
Echinococcus multilocularis ankyrin repeat protein 0.0192 0.9587 0.9577
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0062 0.2701 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0062 0.2701 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0041 0.1606 0.5638
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0062 0.2701 1
Loa Loa (eye worm) FKBP5 protein 0.0062 0.2701 0.454
Echinococcus multilocularis transient receptor potential cation channel 0.02 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0015 0.0232 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.5949 0.5853
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0017 0.0357 0.0665
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0051 0.2158 0.7837
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.1067 0.3908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.1604 0.5908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.2158 0.7975
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0015 0.0232 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0062 0.2701 1
Mycobacterium ulcerans amidase 0.0015 0.0232 0.0169
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0062 0.2701 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0017 0.0357 0.0128
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.1604 0.5908
Brugia malayi Amidase family protein 0.0015 0.0232 0.0074
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0051 0.2158 0.7837
Brugia malayi putative amidase 0.0015 0.0232 0.0074
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0041 0.1606 0.5638
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.2158 0.7975
Brugia malayi Amidase family protein 0.0015 0.0232 0.0074
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0062 0.2701 1
Echinococcus granulosus ankyrin repeat protein 0.0192 0.9587 0.9577
Schistosoma mansoni immunophilin 0.0062 0.2701 0.264
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0015 0.0232 0.5
Schistosoma mansoni immunophilin 0.0062 0.2701 0.264
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.5949 0.5853
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0017 0.0357 0.029
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0015 0.0232 0.5
Trypanosoma cruzi amidase, putative 0.0015 0.0232 0.0169
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0062 0.2701 0.4361
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.2254 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0911 0.3327
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0062 0.2701 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0051 0.2158 0.1972
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0357 0.1259
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.1051 0.3848
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0024 0.0729 0.215
Loa Loa (eye worm) hypothetical protein 0.0011 0.0019 0.0032
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0062 0.2701 0.264
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0062 0.2701 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.1051 0.3848
Mycobacterium ulcerans amidase 0.0015 0.0232 0.0169
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0062 0.2701 0.4361
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1464 0.5386
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.5949 0.6112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.1604 0.5908

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.7 uM Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level ChEMBL. 19875281
IC50 (binding) = 0.74 uM Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane ChEMBL. 19875281
IC50 (functional) > 10 uM Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as decrease in intracellular calcium level ChEMBL. 19875281
Inhibition (binding) = 98.5 % Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane at 50 uM ChEMBL. 19875281

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

1 literature reference was collected for this gene.

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