Detailed information for compound 1010271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.517 | Formula: C20H21NOS2
  • H donors: 0 H acceptors: 2 LogP: 6.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ncc(s1)c1cccs1)CCCCCCc1ccccc1
  • InChi: 1S/C20H21NOS2/c22-17(20-21-15-19(24-20)18-13-8-14-23-18)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2
  • InChiKey: RDARUCGPKBBHTF-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
Homo sapiens diacylglycerol lipase, alpha Starlite/ChEMBL References
Rattus norvegicus Anandamide amidohydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative 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
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania major hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
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
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei gambiense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Onchocerca volvulus Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
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 mansoni amidase 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 sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi Lipase family protein Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
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
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi amidase 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 hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania donovani Lipase (class 3), putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus granulosus fatty acid amide hydrolase 1 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 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

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 multilocularis fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.3 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.584 0.6194
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.8855 0.5
Brugia malayi PAS domain containing protein 0.0057 0.1834 0.1834
Mycobacterium ulcerans putative regulatory protein 0.0042 0.0933 0.3799
Schistosoma mansoni amidase 0.0123 0.584 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.2456 1
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.8855 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0173 0.8855 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.2456 0.2773
Trypanosoma brucei lipase domain protein, putative 0.0173 0.8855 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.584 0.6194
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.584 0.6194
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.218 0.218
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.2456 0.1922
Brugia malayi amidase 0.0123 0.584 0.584
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.2456 0.1922
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.2456 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0177 0.9099 0.9099
Brugia malayi bHLH-PAS transcription factor 0.0042 0.0933 0.0933
Brugia malayi hypoxia-induced factor 1 0.0177 0.9099 0.9099
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.8855 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0173 0.8855 1
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.8855 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0039 0.0736 0.0736
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.2456 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.584 0.6194
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.584 1
Brugia malayi Lipase family protein 0.0173 0.8855 0.8855
Leishmania major hypothetical protein, conserved 0.0173 0.8855 1
Loa Loa (eye worm) lipase 0.0173 0.8855 0.8855
Brugia malayi Cytochrome P450 family protein 0.0039 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0123 0.584 0.584
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.2456 0.2456
Onchocerca volvulus 0.0173 0.8855 1
Trypanosoma brucei lipase domain protein, putative 0.0173 0.8855 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.2456 0.1552

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 5 Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay ChEMBL. 26584396
Ki (binding) = 2000 nM Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 ChEMBL. 18630870

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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