Detailed information for compound 981712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.532 | Formula: C19H21N5O2S2
  • H donors: 3 H acceptors: 3 LogP: 2.68 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](CSc1nnc(s1)N)CCC(=O)Nc1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C19H21N5O2S2/c20-13(12-27-19-24-23-18(21)28-19)6-11-17(25)22-14-7-9-16(10-8-14)26-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,20H2,(H2,21,23)(H,22,25)/t13-/m0/s1
  • InChiKey: JPXLGOBVNVPEMG-ZDUSSCGKSA-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
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
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
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
Toxoplasma gondii divalent metal transporter, putative 0.0563 1 0.5
Schistosoma mansoni divalent metal transporter DMT1B 0.0563 1 1
Loa Loa (eye worm) hypothetical protein 0.0563 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0563 1 1
Mycobacterium ulcerans manganese transport protein MntH 0.0563 1 1
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0348 0.3821 0.5
Echinococcus multilocularis divalent metal transporter DMT1B 0.0563 1 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0563 1 1
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0348 0.3821 1
Plasmodium vivax metal transporter, putative 0.0563 1 0.5
Plasmodium falciparum transporter, putative 0.0563 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 1 1
Onchocerca volvulus Protein Malvolio homolog 0.0563 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 350 nM Inhibition of human recombinant LTA4-h by peptidase assay ChEMBL. 18394906

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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