Detailed information for compound 1004690

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.503 | Formula: C16H24N2O3S2
  • H donors: 2 H acceptors: 3 LogP: 2.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC[C@@H](C(=O)N[C@H](C(=O)O)CSCc1ccc(cc1)N(C)C)C
  • InChi: 1S/C16H24N2O3S2/c1-11(8-22)15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1
  • InChiKey: HLSVAMGQMKPXOP-FZMZJTMJSA-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

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis protein kinase shaggy 0.0055 0.0413 0.0982
Echinococcus multilocularis beta LACTamase domain containing family member 0.003 0.0076 0.018
Brugia malayi beta-lactamase family protein 0.003 0.0076 0.004
Schistosoma mansoni bromodomain containing protein 0.007 0.062 0.1474
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0076 0.018
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0075 0.0179
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2376 0.6547
Echinococcus multilocularis geminin 0.0329 0.4209 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0241 0.0167
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0075 0.0179
Brugia malayi hypothetical protein 0.003 0.0075 0.0039
Schistosoma mansoni hypothetical protein 0.003 0.0075 0.0179
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0055 0.0413 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0189 0.0449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0189 0.0449
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.3509 0.346
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.0413 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0566 0.1344
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0189 0.0449
Giardia lamblia Kinase, CMGC GSK 0.0055 0.0413 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0055 0.0413 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.0189 0.0449
Loa Loa (eye worm) hypothetical protein 0.0047 0.0306 0.0232
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0189 0.0449
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.0413 1
Mycobacterium leprae Probable lipase LipE 0.003 0.0076 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0285 0.3589 0.354
Brugia malayi intracellular kinase 0.0055 0.0413 0.0379
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0055 0.0413 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0039 0.0189 0.0153
Mycobacterium leprae conserved hypothetical protein 0.003 0.0076 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0055 0.0413 0.034
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0055 0.0413 0.0982
Schistosoma mansoni hypothetical protein 0.0329 0.4209 1
Mycobacterium ulcerans hypothetical protein 0.003 0.0076 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.0189 0.0449
Brugia malayi beta-lactamase family protein 0.003 0.0076 0.004
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.3509 0.8339
Loa Loa (eye worm) hypothetical protein 0.0078 0.0734 0.0663
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0055 0.0413 1
Brugia malayi Bromodomain containing protein 0.0042 0.024 0.0205
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0055 0.0413 0.0982
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0075 0.0179
Plasmodium falciparum glycogen synthase kinase 3 0.0055 0.0413 0.5
Mycobacterium ulcerans lipase LipD 0.003 0.0076 0.5
Echinococcus granulosus geminin 0.0329 0.4209 1
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0277 0.0203
Entamoeba histolytica protein kinase, putative 0.0055 0.0413 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0413 0.0961
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0194 0.2333 1
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.3509 0.8339
Giardia lamblia Kinase, CMGC GSK 0.0055 0.0413 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.003 0.0076 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0413 0.0961
Mycobacterium ulcerans esterase/lipase LipP 0.003 0.0076 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0204 0.0484
Trichomonas vaginalis glucosylceramidase, putative 0.0285 0.3589 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0055 0.0413 0.034
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.3509 0.8339
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Brugia malayi hypothetical protein 0.0128 0.1428 0.1397
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0566 0.1344
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0055 0.0413 0.0982
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2376 0.6547
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.003 0.0076 0.004
Echinococcus granulosus beta LACTamase domain containing family member 0.003 0.0076 0.018
Echinococcus granulosus protein kinase shaggy 0.0055 0.0413 0.0982
Onchocerca volvulus Glucosylceramidase homolog 0.0187 0.2237 1
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0039 0.0189 0.0114
Brugia malayi Bromodomain containing protein 0.0083 0.0799 0.0765
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Brugia malayi beta-lactamase 0.003 0.0076 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.0189 0.0449
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0204 0.0484
Schistosoma mansoni hypothetical protein 0.0329 0.4209 1
Onchocerca volvulus 0.0055 0.0413 0.1562
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0285 0.3589 0.3566
Mycobacterium ulcerans beta-lactamase 0.003 0.0076 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.2237 0.6151
Trypanosoma brucei protein kinase, putative 0.0055 0.0413 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0076 0.018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1500 nM Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production ChEMBL. 19042128

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

No literature references available for this target.

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