Detailed information for compound 980744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.368 | Formula: C17H21N3O2
  • H donors: 3 H acceptors: 1 LogP: 1.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@H](CCC(=O)Nc1ccc(cc1)Oc1ccccc1)N
  • InChi: 1S/C17H21N3O2/c18-12-13(19)6-11-17(21)20-14-7-9-16(10-8-14)22-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,18-19H2,(H,20,21)/t13-/m0/s1
  • InChiKey: YUSYHJFOQGXULG-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
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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
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
Loa Loa (eye worm) leukotriene A4 hydrolase 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
Trypanosoma cruzi lanosterol synthase, putative 0.0373 1 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.7262 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0035 0.0195 0.0269
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0035 0.0195 0.0269
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0035 0.0195 0.0269
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0035 0.0195 0.5
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0035 0.0195 0.5
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0035 0.0195 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0187 0.4612 0.6351
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0187 0.4612 0.6351
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0035 0.0195 0.0269
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0035 0.0195 0.0269
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0187 0.4612 0.6351
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.0035 0.0195 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0195 0.0269
Onchocerca volvulus Putative nachr subunit 0.0187 0.4612 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0035 0.0195 0.0423
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.7262 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0195 0.0269
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0035 0.0195 0.0423
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0035 0.0195 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0035 0.0195 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0035 0.0195 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0035 0.0195 0.5
Leishmania major lanosterol synthase, putative 0.0339 0.8992 1
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0035 0.0195 0.5
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0035 0.0195 0.0269
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0187 0.4612 0.6351
Brugia malayi hypothetical protein 0.0128 0.29 0.6287
Trypanosoma cruzi lanosterol synthase, putative 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.4612 0.6351
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.7262 1
Giardia lamblia Prenyltransferase 0.0035 0.0195 0.5
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0035 0.0195 0.5
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0035 0.0195 0.0269
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0035 0.0195 0.0269
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0187 0.4612 0.6351
Giardia lamblia Rab geranylgeranyltransferase 0.0035 0.0195 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0187 0.4612 0.6351
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0035 0.0195 0.5
Plasmodium falciparum geranylgeranyltransferase, putative 0.0035 0.0195 0.5
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0035 0.0195 0.0269
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0035 0.0195 0.5
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0035 0.0195 0.0423
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0187 0.4612 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0035 0.0195 0.5
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0035 0.0195 0.5
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0035 0.0195 0.5
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0035 0.0195 0.0269
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0035 0.0195 0.5
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0035 0.0195 0.0269
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.026 0.6713 0.5
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0035 0.0195 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0035 0.0195 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0187 0.4612 0.6351
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.7262 1
Plasmodium vivax geranylgeranyltransferase, putative 0.0035 0.0195 0.5
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0035 0.0195 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibition of human recombinant LTA4-h by peptidase assay ChEMBL. 18394906
IC50 (functional) = 440 nM Inhibition of calcium ionophore-induced LTB4 synthesis in human whole blood after 15 mins by ELISA ChEMBL. 18394906

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18394906

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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