Detailed information for compound 1681349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.825 | Formula: C21H17ClN2O
  • H donors: 2 H acceptors: 1 LogP: 5.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C)Nc1ccccc1
  • InChi: 1S/C21H17ClN2O/c1-13(21(25)23-16-5-3-2-4-6-16)14-7-9-17-18-12-15(22)8-10-19(18)24-20(17)11-14/h2-13,24H,1H3,(H,23,25)
  • InChiKey: NNZLGZKXWZCOEH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Anandamide amidohydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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 Fatty-acid amide hydrolase 1, putative 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
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
Brugia malayi amidase 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
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 multilocularis fatty acid amide hydrolase 1 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
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 mansoni amidase 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 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
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 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0132 1 1
Leishmania major prostaglandin f synthase, putative 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Entamoeba histolytica aldose reductase, putative 0.0132 1 0.5
Onchocerca volvulus 0.0132 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0132 1 0.5
Leishmania major aldo-keto reductase-like protein 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0132 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Echinococcus multilocularis aldo keto reductase 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Echinococcus multilocularis aldo keto reductase 0.0132 1 1
Onchocerca volvulus 0.0132 1 0.5
Giardia lamblia Aldose reductase 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0132 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0132 1 1
Echinococcus granulosus aldo keto reductase 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0132 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0132 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Giardia lamblia Aldose reductase 0.0132 1 0.5
Onchocerca volvulus 0.0132 1 0.5
Onchocerca volvulus 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0132 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0132 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Onchocerca volvulus 0.0132 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Entamoeba histolytica aldose reductase, putative 0.0132 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0132 1 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0132 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Onchocerca volvulus 0.0132 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0132 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0132 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0132 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.7697 0.7697
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Echinococcus granulosus hypothetical protein 0.0132 1 1
Schistosoma mansoni pol-related 0.0132 1 1
Echinococcus granulosus aldo keto reductase 0.0132 1 1
Loa Loa (eye worm) oxidoreductase 0.0132 1 1
Echinococcus multilocularis aldo keto reductase 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Echinococcus granulosus aldo keto reductase 0.0132 1 1
Schistosoma mansoni aldo-keto reductase 0.0132 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0132 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0132 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0132 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0132 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.0132 1 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.7697 0.7697
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0132 1 1
Trypanosoma brucei prostaglandin f synthase 0.0132 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.7697 0.7697
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.7697 0.7697
Loa Loa (eye worm) oxidoreductase 0.0132 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 uM Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting ChEMBL. 23043222
IC50 (binding) > 100 uM Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay ChEMBL. 23043222
IC50 (binding) > 100 uM Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay ChEMBL. 23043222
Ratio IC50 (binding) = 26 Potency index, ratio of IC50 for carprofen to IC50 for compound against FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting ChEMBL. 23043222

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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