Detailed information for compound 1023939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.564 | Formula: C17H23NO3S3
  • H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC[C@H](C(=O)N1[C@@H](SCc2ccc(cc2)SC)CC[C@H]1C(=O)O)C
  • InChi: 1S/C17H23NO3S3/c1-11(9-22)16(19)18-14(17(20)21)7-8-15(18)24-10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,20,21)/t11-,14+,15+/m1/s1
  • InChiKey: KVEJGVRHNDCBOH-UGFHNGPFSA-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
Cavia porcellus Leukotriene A-4 hydrolase Starlite/ChEMBL References
Homo sapiens angiotensin I converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Peptidase family M1 containing protein Leukotriene A-4 hydrolase   611 aa 508 aa 22.4 %
Dictyostelium discoideum puromycin-sensitive aminopeptidase-like protein Leukotriene A-4 hydrolase   611 aa 492 aa 25.6 %
Onchocerca volvulus Leukotriene A-4 hydrolase   611 aa 597 aa 44.2 %
Leishmania donovani aminopeptidase-like protein Leukotriene A-4 hydrolase   611 aa 508 aa 21.5 %
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase Leukotriene A-4 hydrolase   611 aa 510 aa 23.3 %
Leishmania infantum aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 Leukotriene A-4 hydrolase   611 aa 508 aa 21.5 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Leukotriene A-4 hydrolase   611 aa 519 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.1678 1 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.3359 0.3359
Schistosoma mansoni hypothetical protein 0.1678 1 1
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.1678 1 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.1678 1 1
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.1678 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 nM Inhibition of ACE ChEMBL. 18674901
IC50 (binding) = 120 nM Inhibition of guinea pig lung leukotriene A4 hydrolase ChEMBL. 18674901

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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