Detailed information for compound 14698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.394 | Formula: C21H19N3O2
  • H donors: 1 H acceptors: 3 LogP: 4.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(n1)n(CCOc1ccc(cc1)Cc1ccccc1)cn2
  • InChi: 1S/C21H19N3O2/c25-20-11-10-19-21(23-20)24(15-22-19)12-13-26-18-8-6-17(7-9-18)14-16-4-2-1-3-5-16/h1-11,15H,12-14H2,(H,23,25)
  • InChiKey: TWVVPCKICJVNIT-UHFFFAOYSA-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
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
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
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative 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
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
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0172 0.1448 0.447
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0052 0.0012 0.5
Loa Loa (eye worm) acetyltransferase 0.0309 0.3101 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0052 0.0012 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0278 0.2725 0.8448
Echinococcus multilocularis CREB binding protein 0.0221 0.2045 0.6593
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0172 0.1448 1
Onchocerca volvulus 0.0052 0.0012 0.5
Echinococcus granulosus choline O acetyltransferase 0.0197 0.1748 0.542
Brugia malayi Choline O-acetyltransferase 0.0197 0.1748 0.5404
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0172 0.1448 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0095 0.0525 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0172 0.1448 0.467
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.2738 0.8483
Brugia malayi Choline O-acetyltransferase 0.0197 0.1748 0.5404
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0309 0.3101 0.9615
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.2738 0.8488
Mycobacterium ulcerans naphthoate synthase 0.0883 1 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0052 0.0012 0.5
Brugia malayi hypothetical protein 0.0128 0.0926 0.2845
Onchocerca volvulus 0.0052 0.0012 0.5
Echinococcus granulosus CREB binding protein 0.0319 0.3225 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0052 0.0012 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0309 0.3101 0.9615
Brugia malayi TAZ zinc finger family protein 0.0319 0.3225 1
Onchocerca volvulus 0.0052 0.0012 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0095 0.0525 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0107 0.0675 0.2093
Loa Loa (eye worm) choline O-acetyltransferase 0.0197 0.1748 0.562
Trypanosoma brucei hypothetical protein, conserved 0.0052 0.0012 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0107 0.0675 0.5
Loa Loa (eye worm) CBP-B 0.0224 0.2077 0.6686
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.2738 0.8823
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0107 0.0675 0.5
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0883 1 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0107 0.0675 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0309 0.3101 1
Schistosoma mansoni CREB-binding protein 2 0.0319 0.3225 1
Schistosoma mansoni choline o-acyltransferase 0.0197 0.1748 0.5404
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0052 0.0012 0.0036
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0172 0.1448 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0107 0.0675 0.5
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0319 0.3225 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0107 0.0675 0.5
Echinococcus granulosus CREB binding protein 0.02 0.1785 0.5536
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.2738 0.8827
Entamoeba histolytica acetyltransferase, GNAT family 0.0095 0.0525 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1148 0.3677
Echinococcus multilocularis choline O acetyltransferase 0.0197 0.1748 0.5637
Loa Loa (eye worm) hypothetical protein 0.0197 0.1748 0.562
Loa Loa (eye worm) hypothetical protein 0.0172 0.1448 0.465
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0052 0.0012 0.0037
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0172 0.1448 0.449
Onchocerca volvulus 0.0052 0.0012 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM In vitro inhibition of recombinant human leukotriene A4 hydrolase. ChEMBL. 12643929
IC50 (binding) = 0.5 uM In vitro inhibition of recombinant human leukotriene A4 hydrolase. ChEMBL. 12643929
IC50 (functional) = 0.94 uM Inhibition of LTB4 production from whole human blood. ChEMBL. 12643929
IC50 (functional) = 0.94 uM Inhibition of LTB4 production from whole human blood. ChEMBL. 12643929
Inhibition (functional) = 72 % Ex vivo inhibition of LTB4 production in mouse whole blood following 10 mg/kg p.o. administration. ChEMBL. 12643929
Inhibition (functional) = 72 % Ex vivo inhibition of LTB4 production in mouse whole blood following 10 mg/kg p.o. administration. ChEMBL. 12643929

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12643929

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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