Detailed information for compound 1847675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.646 | Formula: C22H43NO4S
  • H donors: 0 H acceptors: 3 LogP: 5.99 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C
  • InChi: 1S/C22H43NO4S/c1-4-5-6-7-8-9-10-11-15-20-21(27-22(20)24)16-12-13-18-28(25,26)19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m0/s1
  • InChiKey: HVJGVPUJTPBPAM-SFTDATJTSA-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 lysophospholipase II Starlite/ChEMBL References
Homo sapiens lysophospholipase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense lysophospholipase, putative,alpha/beta hydrolase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma brucei lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus multilocularis acyl protein thioesterase 12 Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium hominis carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania major lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania donovani lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Candida albicans likely Phospholipase/Carboxylesterase similar to S. cerevisiae YLR118C Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania braziliensis lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus granulosus acyl protein thioesterase 1 Get druggable targets OG5_127329 All targets in OG5_127329
Loa Loa (eye worm) phospholipase/Carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus granulosus acyl protein thioesterase 12 Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma japonicum ko:K06130 lysophospholipase II, putative Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus multilocularis acyl protein thioesterase 1 Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma cruzi lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma cruzi lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Chlamydia trachomatis lysophospholipase esterase Get druggable targets OG5_127329 All targets in OG5_127329
Wolbachia endosymbiont of Brugia malayi esterase Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania mexicana lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Toxoplasma gondii phospholipase/carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Candida albicans likely Phospholipase/Carboxylesterase similar to S. cerevisiae YLR118C Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania infantum lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium parvum carboxylesterase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Neospora caninum hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma congolense lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Brugia malayi Phospholipase/Carboxylesterase family protein Get druggable targets OG5_127329 All targets in OG5_127329

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei lysophospholipase, putative lysophospholipase I 196 aa 207 aa 29.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis lysophospholipase esterase 0.0073 0.5 0.5
Leishmania major lysophospholipase, putative 0.0073 0.5 0.5
Echinococcus granulosus acyl protein thioesterase 12 0.0073 0.5 0.5
Echinococcus granulosus acyl protein thioesterase 1 0.0073 0.5 0.5
Wolbachia endosymbiont of Brugia malayi esterase 0.0073 0.5 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0073 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0.5 0.5
Toxoplasma gondii phospholipase/carboxylesterase 0.0073 0.5 0.5
Trypanosoma brucei lysophospholipase, putative 0.0073 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0.5 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0073 0.5 0.5
Echinococcus multilocularis acyl protein thioesterase 1 0.0073 0.5 0.5
Loa Loa (eye worm) phospholipase/Carboxylesterase 0.0073 0.5 0.5
Echinococcus multilocularis acyl protein thioesterase 12 0.0073 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 nM Inhibition of APT1 (unknown origin) ChEMBL. 25558349
IC50 (binding) = 19.6 nM Inhibition of APT2 (unknown origin) ChEMBL. 25558349

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.