TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 409.435 | Formula: C22H23N3O5
H donors: 5 H acceptors: 5 LogP: 1.94 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
InChi: 1S/C22H23N3O5/c26-20(25-30)12-15(10-14-6-2-1-3-7-14)21(27)24-19(22(28)29)11-16-13-23-18-9-5-4-8-17(16)18/h1-9,13,15,19,23,30H,10-12H2,(H,24,27)(H,25,26)(H,28,29)/t15-,19+/m1/s1
InChiKey: SFGUVDMMOPFBNK-BEFAXECRSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	hypothetical protein, conserved	0.0156	0.1688	0.1677
Loa Loa (eye worm)	hypothetical protein	0.0057	0.044	0.0886
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0152	0.1639	1
Onchocerca volvulus		0.0156	0.1688	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0152	0.1639	0.1639
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.04	0.4736	0.9531
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0152	0.1639	0.3298
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0821	1	1
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0023	0.0014	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0242	0.0488
Onchocerca volvulus		0.0041	0.0242	0.1436
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0014	0.0083
Mycobacterium tuberculosis	Possible fatty acid synthase	0.0041	0.0242	1
Mycobacterium ulcerans	methoxy mycolic acid synthase 5 MmaA5	0.0041	0.0242	0.13
Loa Loa (eye worm)	cytochrome P450 family protein	0.0043	0.0265	0.0534
Schistosoma mansoni	hypothetical protein	0.0152	0.1632	0.5065
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0595	0.1848
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0023	0.0014	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0419	0.4969	1
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 1 MMAA1 (METHYL MYCOLIC ACID SYNTHASE 1) (MMA1) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0041	0.0242	1
Mycobacterium tuberculosis	Possible mycolic acid synthase UmaA	0.0041	0.0242	1
Mycobacterium leprae	POSSIBLE FATTY ACID SYNTHASE	0.0041	0.0242	1
Mycobacterium leprae	MYCOLIC ACID SYNTHASE PCAA (CYCLOPROPANE SYNTHASE)	0.0041	0.0242	1
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0156	0.1688	0.1688
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0595	0.1198
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0156	0.1688	0.1677
Leishmania major	cytochrome p450-like protein	0.0024	0.0034	0.002
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0014	0.0083
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0014	0.0083
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0595	0.1198
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0821	1	1
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0014	0.0027
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0595	0.1198
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0023	0.0014	0.0042
Entamoeba histolytica	recQ family helicase, putative	0.0023	0.0014	0.0083
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0152	0.1639	0.1628
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0152	0.1639	1
Brugia malayi	TAR-binding protein	0.0069	0.0595	0.1198
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 2 CmaA2 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0041	0.0242	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0152	0.1639	1
Loa Loa (eye worm)	cytochrome P450	0.0024	0.0034	0.0068
Brugia malayi	Cytochrome P450 family protein	0.0043	0.0265	0.0534
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0821	1	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0023	0.0014	1
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0595	0.1848
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0014	0.0042
Trypanosoma cruzi	Emopamil binding protein, putative	0.0156	0.1688	0.1688
Schistosoma mansoni	cytochrome P450	0.0024	0.0034	0.0105
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0014	0.0042
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0242	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0057	0.044	0.0886
Brugia malayi	Hint module family protein	0.0057	0.044	0.0886
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0024	0.0034	0.0034
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3221	1
Brugia malayi	RNA binding protein	0.0069	0.0595	0.1198
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0034	0.0034
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0034	0.0068
Schistosoma mansoni	hypothetical protein	0.0024	0.0034	0.0105
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3221	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0023	0.0014	1
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0419	0.4969	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3221	1
Echinococcus multilocularis		0.0024	0.0034	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1639	0.3298
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0024	0.0034	0.0034
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0595	0.1198
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 3 MmaA3 (methyl mycolic acid synthase 3) (MMA3) (hydroxy mycolic acid synthase)	0.0041	0.0242	1
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0034	0.0068
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0023	0.0014	0.0042
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0595	0.1848
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0041	0.0242	0.0242
Trypanosoma brucei	Emopamil binding protein, putative	0.0156	0.1688	0.1688
Echinococcus granulosus	geminin	0.0185	0.2041	0.6337
Schistosoma mansoni	hypothetical protein	0.0185	0.2041	0.6337
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0152	0.1639	0.1639
Leishmania major	cytochrome p450-like protein	0.0024	0.0034	0.002
Leishmania major	C-8 sterol isomerase-like protein	0.0419	0.4969	0.4962
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0152	0.1639	1
Trypanosoma brucei	cytochrome P450, putative	0.0024	0.0034	0.0034
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0024	0.0034	0.002
Mycobacterium ulcerans	hypothetical protein	0.0152	0.1639	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0014	0.0014
Loa Loa (eye worm)	CYP4Cod1	0.0024	0.0034	0.0068
Mycobacterium ulcerans	methoxy mycolic acid synthase 2, MmaA2	0.0041	0.0242	0.13
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0034	0.0068
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0023	0.0014	0.0014
Echinococcus multilocularis	hedgehog	0.0208	0.234	0.7264
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0419	0.4969	0.4969
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0152	0.1639	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0014	0.0083
Brugia malayi	cytochrome P450	0.0024	0.0034	0.0068
Loa Loa (eye worm)	hypothetical protein	0.04	0.4736	0.9531
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0024	0.0034	0.0034
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0156	0.1688	0.1688
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 4 MmaA4 (methyl mycolic acid synthase 4) (MMA4) (hydroxy mycolic acid synthase)	0.0041	0.0242	1
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 1 CmaA1 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0041	0.0242	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0419	0.4969	0.4969
Mycobacterium ulcerans	methoxy mycolic acid synthase 4, MmaA4	0.0041	0.0242	0.13
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3221	0.6483
Brugia malayi	Hint module family protein	0.0057	0.044	0.0886
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0014	0.0027
Plasmodium vivax	polyprenol reductase, putative	0.0021	0	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0024	0.0034	0.0034
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0595	0.1848
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 4 MMAA4 (METHYL MYCOLIC ACID SYNTHASE 4) (MMA4) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0041	0.0242	1
Mycobacterium ulcerans	cyclopropane-fatty-acyl-phospholipid synthase 2 CmaA2	0.0041	0.0242	0.13
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0014	0.0027
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0024	0.0034	0.0206
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0023	0.0014	0.0027
Giardia lamblia	Sgs1 DNA helicase, putative	0.0023	0.0014	1
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase)	0.0041	0.0242	1
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 1 MmaA1 (methyl mycolic acid synthase 1) (MMA1) (hydroxy mycolic acid synthase)	0.0041	0.0242	1
Mycobacterium tuberculosis	Mycolic acid synthase PcaA (cyclopropane synthase)	0.0041	0.0242	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0242	0.0488
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0014	0.0083
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0595	0.1848
Trypanosoma brucei	Sterol methyltransferase, putative	0.0821	1	1
Echinococcus granulosus	Desert hedgehog protein	0.0208	0.234	0.7264
Mycobacterium ulcerans	cyclopropane-fatty-acyl-phospholipid synthase	0.0041	0.0242	0.13
Mycobacterium ulcerans	methoxy mycolic acid synthase 3, MmaA3	0.0041	0.0242	0.13
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0014	0.0027
Echinococcus multilocularis	geminin	0.0185	0.2041	0.6337
Schistosoma mansoni	DNA helicase recq5	0.0023	0.0014	0.0042
Mycobacterium tuberculosis	Probable cyclopropane-fatty-acyl-phospholipid synthase UfaA1 (cyclopropane fatty acid synthase) (CFA synthase)	0.0041	0.0242	1
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0821	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0595	0.1848
Echinococcus granulosus	cytochrome P450 2K1	0.0024	0.0034	0.0105
Schistosoma mansoni	DNA helicase recq1	0.0023	0.0014	0.0042
Brugia malayi	hypothetical protein	0.0128	0.1336	0.2689
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0595	0.1848
Leishmania major	cytochrome p450-like protein	0.0024	0.0034	0.002
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0821	1	1
Mycobacterium leprae	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 2 CMAA2 (CYCLOPROPANE FATTY ACID SYNTHASE) (CFA SYNTHASE) (CYCLOPROPANE MYCOLIC AC	0.0041	0.0242	1
Mycobacterium ulcerans	mycolic acid synthase UmaA	0.0041	0.0242	0.13
Leishmania major	sterol 24-c-methyltransferase, putative	0.0821	1	1
Schistosoma mansoni	hypothetical protein	0.0185	0.2041	0.6337
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0014	0.0027
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0034	0.0068
Mycobacterium ulcerans	mycolic acid synthase PcaA	0.0041	0.0242	0.13
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0428	0.5087	0.5087
Trypanosoma cruzi	Emopamil binding protein, putative	0.0156	0.1688	0.1688
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0021	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0034	0.0068
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0152	0.1639	0.1639
Loa Loa (eye worm)	hypothetical protein	0.0214	0.2409	0.4847

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.005 uM	Inhibitory activity against aminopeptidase	ChEMBL.	No reference
IC50 (binding)	= 0.01 uM	Inhibitory activity against recombinant human Leukotriene A4 hydrolase	ChEMBL.	No reference
IC50 (binding)	= 0.01 uM	Inhibitory activity against recombinant human Leukotriene A4 hydrolase	ChEMBL.	No reference

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: CHEMBL431019

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 138529