TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.563 | Formula: C28H31N3O4
H donors: 2 H acceptors: 3 LogP: 2.03 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CN1CCC(CC1)N(Cc1ccc(cc1)C(=O)O)C
InChi: 1S/C28H31N3O4/c1-30(19-21-7-9-22(10-8-21)28(33)34)24-15-17-31(18-16-24)20-27(32)29-23-11-13-26(14-12-23)35-25-5-3-2-4-6-25/h2-14,24H,15-20H2,1H3,(H,29,32)(H,33,34)
InChiKey: QXYCGXSMYIGPMK-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
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
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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	survival motor neuron protein 1	0.0251	0.2882	0.2871
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0057	0.0068
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0084	0.011
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0259	0.0388
Schistosoma mansoni	alpha glucosidase	0.0036	0.0084	0.0132
Brugia malayi	Carboxylesterase family protein	0.0074	0.0578	0.0895
Onchocerca volvulus		0.0074	0.0578	0.207
Schistosoma mansoni	gliotactin	0.0074	0.0578	0.107
Echinococcus granulosus	para nitrobenzyl esterase	0.0074	0.0578	0.0916
Echinococcus granulosus	neuroligin	0.0074	0.0578	0.0916
Echinococcus multilocularis	choline:ethanolamine kinase	0.0515	0.6304	0.6299
Echinococcus multilocularis	acetylcholinesterase	0.0435	0.5276	0.5269
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1702	0.169
Echinococcus granulosus	acetylcholinesterase	0.0435	0.5276	0.837
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0084	0.0069
Brugia malayi	hypothetical protein	0.0128	0.1287	0.2023
Brugia malayi	Pre-SET motif family protein	0.0211	0.2357	0.3724
Brugia malayi	Choline/ethanolamine kinase family protein	0.005	0.0269	0.0406
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0074	0.0578	0.0564
Onchocerca volvulus		0.0074	0.0578	0.207
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0057	0.0068
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0515	0.6304	1
Trypanosoma brucei	choline/ethanolamine kinase	0.005	0.0269	1
Loa Loa (eye worm)	choline Kinase A	0.005	0.0269	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Echinococcus granulosus	carboxylesterase 5A	0.0435	0.5276	0.837
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1413	0.2657
Trichomonas vaginalis	spcc417.12 protein, putative	0.0074	0.0578	0.1863
Plasmodium vivax	choline kinase, putative	0.0515	0.6304	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0074	0.0578	0.107
Loa Loa (eye worm)	carboxylesterase	0.0074	0.0578	0.0895
Brugia malayi	Carboxylesterase family protein	0.0074	0.0578	0.0895
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0435	0.5276	1
Toxoplasma gondii	phosphotransferase enzyme family protein	0.005	0.0269	0.0406
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0074	0.0578	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0251	0.2882	0.4571
Brugia malayi	Carboxylesterase family protein	0.0435	0.5276	0.8366
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3243	0.3233
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3243	0.6135
Trichomonas vaginalis	set domain proteins, putative	0.024	0.2734	1
Echinococcus multilocularis	ethanolamine kinase 2	0.005	0.0269	0.0255
Trypanosoma cruzi	choline ethanolamine kinase, putative	0.005	0.0269	1
Schistosoma mansoni	choline/ethanolamine kinase	0.005	0.0269	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0435	0.5276	0.8366
Onchocerca volvulus		0.0049	0.0255	0.0885
Plasmodium vivax	ethanolamine kinase, putative	0.005	0.0269	0.0406
Onchocerca volvulus		0.024	0.2734	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0057	0.0081
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.1702	0.2683
Echinococcus multilocularis	acetylcholinesterase	0.0435	0.5276	0.5269
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1702	0.169
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0084	0.011
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0255	0.0458
Plasmodium falciparum	choline kinase	0.0515	0.6304	1
Brugia malayi	Choline/ethanolamine kinase family protein	0.005	0.0269	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Toxoplasma gondii	phosphotransferase enzyme family protein	0.005	0.0269	0.0406
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0014	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0259	0.0388
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0211	0.2357	0.3724
Giardia lamblia	Ethanolamine kinase, putative	0.005	0.0269	0.5
Leishmania major	choline/ethanolamine kinase, putative	0.005	0.0269	1
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2882	0.4559
Mycobacterium ulcerans	carboxylesterase, LipT	0.0074	0.0578	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0287	0.0433
Onchocerca volvulus		0.0074	0.0578	0.207
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.0578	0.5
Brugia malayi	Carboxylesterase family protein	0.0074	0.0578	0.0895
Loa Loa (eye worm)	choline/ethanolamine kinase	0.005	0.0269	0.0406
Entamoeba histolytica	choline/ethanolamine kinase, putative	0.005	0.0269	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0255	0.0383
Onchocerca volvulus		0.0093	0.0825	0.2981
Brugia malayi	hypothetical protein	0.0074	0.0578	0.0895
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3243	0.5133
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3243	0.5144
Echinococcus granulosus	BC026374 protein S09 family	0.0074	0.0578	0.0916
Loa Loa (eye worm)	acetylcholinesterase 1	0.0435	0.5276	0.8366
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.1702	0.27
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Echinococcus multilocularis	para nitrobenzyl esterase	0.0074	0.0578	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0435	0.5276	0.8366
Echinococcus multilocularis	tumor protein p63	0.0333	0.3947	0.3938
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0259	0.0388
Schistosoma mansoni	acetylcholinesterase	0.0074	0.0578	0.107
Trichomonas vaginalis	choline/ethanolamine kinase, putative	0.005	0.0269	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Onchocerca volvulus		0.0051	0.0287	0.1002
Loa Loa (eye worm)	carboxylesterase	0.0074	0.0578	0.0895
Brugia malayi	Choline/ethanolamine kinase family protein	0.0515	0.6304	1
Echinococcus granulosus	tumor protein p63	0.0333	0.3947	0.626
Echinococcus granulosus	choline:ethanolamine kinase	0.0515	0.6304	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Trypanosoma cruzi	choline kinase	0.005	0.0269	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.0578	0.107
Echinococcus granulosus	acetylcholinesterase	0.0435	0.5276	0.837
Echinococcus multilocularis	carboxylesterase 5A	0.0435	0.5276	0.5269
Onchocerca volvulus		0.005	0.0269	0.0938
Onchocerca volvulus		0.0074	0.0578	0.207
Echinococcus multilocularis	neuroligin	0.0074	0.0578	0.0564
Onchocerca volvulus		0.0074	0.0578	0.207
Schistosoma mansoni	hypothetical protein	0.0051	0.0287	0.0518
Entamoeba histolytica	choline/ethanolamine kinase, putative	0.005	0.0269	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.0578	0.107
Trypanosoma brucei	choline kinase	0.005	0.0269	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0259	0.0388
Loa Loa (eye worm)	hypothetical protein	0.005	0.0269	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0578	0.0895
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0074	0.0578	0.1863
Schistosoma mansoni	choline/ethanolamine kinase	0.005	0.0269	0.0485
Schistosoma mansoni	choline kinase	0.005	0.0269	0.0485
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.1702	0.2683
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0084	0.011
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1413	0.2657
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.0578	0.107
Loa Loa (eye worm)	carboxylesterase	0.0435	0.5276	0.8366
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0515	0.6304	1
Brugia malayi	MH2 domain containing protein	0.0121	0.1191	0.187
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0287	0.0518
Echinococcus granulosus	ethanolamine kinase 2	0.005	0.0269	0.0427
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1191	0.187
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.0578	0.5
Onchocerca volvulus	Putative choline\/ethanolamine kinase	0.005	0.0269	0.0938
Schistosoma mansoni	BC026374 protein (S09 family)	0.0074	0.0578	0.107
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0074	0.0578	0.0916
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1191	0.187
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0074	0.0578	0.0564
Brugia malayi	Carboxylesterase family protein	0.0074	0.0578	0.0895
Leishmania major	choline kinase	0.005	0.0269	1
Brugia malayi	Carboxylesterase family protein	0.0435	0.5276	0.8366
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0084	0.0133
Brugia malayi	hypothetical protein	0.0251	0.2882	0.4559

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 260 nM	Inhibition of LTA4 hydrolase by whole blood assay	ChEMBL.	18586492
IC50 (binding)	= 490 nM	Inhibition of LTA4 hydrolase by hydrolase assay	ChEMBL.	18586492

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

ChEMBL: CHEMBL479570

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 979451