Detailed information for compound 982562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.635 | Formula: C30H29N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)c1ccc(cc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)Nc1ccc(cc1)Oc1ccc(cc1)c1nccs1
  • InChi: 1S/C30H29N3O3S/c34-30(35)22-3-1-20(2-4-22)19-33-25-9-10-26(33)18-24(17-25)32-23-7-13-28(14-8-23)36-27-11-5-21(6-12-27)29-31-15-16-37-29/h1-8,11-16,24-26,32H,9-10,17-19H2,(H,34,35)/t24-,25+,26-
  • InChiKey: KUAJKCHGBMBYOH-OOSCYNTBSA-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 leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 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
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.5175 0.5175
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.7669 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.5175 0.5175
Brugia malayi hypothetical protein 0.0128 0.38 0.7343
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0391 0.0756
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0391 0.0391
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 1 1
Trypanosoma brucei glucosidase, putative 0.0036 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.5175 0.5175
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0391 0.0391
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0391 0.0391
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0391 0.0391
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.5175 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0391 0.0391
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0391 0.0391
Leishmania major alpha glucosidase II subunit, putative 0.0036 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0139 0.4249 0.4249
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0391 0.0391
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0139 0.4249 0.4249
Onchocerca volvulus 0.0093 0.2371 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0391 0.0391
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.5175 0.5175

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of LTA4 hydrolase ChEMBL. 18590959
IC50 (binding) = 19 nM Inhibition of LTA4 hydrolase in human whole blood ChEMBL. 18590959

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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