Detailed information for compound 1737857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.459 | Formula: C18H23N3O3S
  • H donors: 2 H acceptors: 2 LogP: 2.98 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=S)N1C[C@H](C1=O)[C@H](OC(=O)NCCc1ccccc1)C
  • InChi: 1S/C18H23N3O3S/c1-3-10-19-17(25)21-12-15(16(21)22)13(2)24-18(23)20-11-9-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3,(H,19,25)(H,20,23)/t13-,15+/m1/s1
  • InChiKey: BWIYXBUQTNWHMK-HIFRSBDPSA-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 fatty acid amide hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus fatty acid amide hydrolase 1 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
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
Echinococcus granulosus fatty acid amide hydrolase 1 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 multilocularis 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
Brugia malayi amidase 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
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aldo-keto reductase-like protein 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0504 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0146 0.06 0.5
Loa Loa (eye worm) oxidoreductase 0.0504 1 1
Echinococcus multilocularis aldo keto reductase 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0504 1 1
Schistosoma mansoni aldo-keto reductase 0.0504 1 1
Loa Loa (eye worm) oxidoreductase 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0504 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0504 1 1
Trypanosoma cruzi aldo-keto reductase 0.0504 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0146 0.06 0.06
Mycobacterium ulcerans oxidoreductase 0.0504 1 1
Echinococcus multilocularis aldehyde reductase 0.0358 0.6167 0.6167
Echinococcus multilocularis aldo keto reductase 0.0504 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0358 0.6167 0.5922
Loa Loa (eye worm) oxidoreductase 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Plasmodium vivax aldehyde reductase, putative 0.0146 0.06 0.5
Entamoeba histolytica aldose reductase, putative 0.0504 1 1
Entamoeba histolytica aldose reductase, putative 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Loa Loa (eye worm) oxidoreductase 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Echinococcus granulosus aldehyde reductase 0.0358 0.6167 0.6167
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0504 1 1
Echinococcus granulosus hypothetical protein 0.0504 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0504 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Giardia lamblia Aldose reductase 0.0504 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Giardia lamblia Aldose reductase 0.0504 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Echinococcus granulosus aldo keto reductase 0.0504 1 1
Onchocerca volvulus 0.0504 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0146 0.06 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Toxoplasma gondii aldose reductase, putative 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Echinococcus multilocularis aldo keto reductase 0.0504 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Onchocerca volvulus 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0146 0.06 0.06
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Loa Loa (eye worm) oxidoreductase 0.0504 1 1
Schistosoma mansoni potassium channel beta 0.0146 0.06 0.06
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0146 0.06 0.06
Schistosoma mansoni aldo-keto reductase 0.0504 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0146 0.06 0.06
Onchocerca volvulus 0.0504 1 1
Onchocerca volvulus 0.0504 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0504 1 1
Onchocerca volvulus 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Trypanosoma brucei prostaglandin f synthase 0.0504 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0504 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0146 0.06 0.5
Leishmania major prostaglandin f synthase, putative 0.0504 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0504 1 1
Entamoeba histolytica aldose reductase, putative 0.0504 1 1
Echinococcus multilocularis aldo keto reductase 0.0504 1 1
Schistosoma mansoni pol-related 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0504 1 1
Echinococcus granulosus aldo keto reductase 0.0504 1 1
Echinococcus granulosus aldo keto reductase 0.0504 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0504 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0504 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0146 0.06 0.06
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0504 1 1
Brugia malayi NADH-dependent xylose reductase 0.0146 0.06 0.06
Onchocerca volvulus 0.0504 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.02 Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay ChEMBL. 23287055
IC50 (binding) = 959 nM Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay ChEMBL. 23287055
INH (binding) = 25 nM Inhibition of human recombinant MAGL using [3H]-2-OG as substrate at 1 mM incubated for 30 mins at room temperature followed by incubation at 37 degC for 10 mins by liquid scintillation assay ChEMBL. 23287055

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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