TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.527 | Formula: C15H21NO3S3
H donors: 2 H acceptors: 3 LogP: 2.62 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: SC[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccc(cc1)SC)C
InChi: 1S/C15H21NO3S3/c1-10(7-20)14(17)16-13(15(18)19)9-22-8-11-3-5-12(21-2)6-4-11/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,13+/m1/s1
InChiKey: GUVQXFFNMGCNPF-MFKMUULPSA-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
Cavia porcellus	Leukotriene A-4 hydrolase	Starlite/ChEMBL	References
Homo sapiens	angiotensin I converting enzyme	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Echinococcus multilocularis	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
Loa Loa (eye worm)	leukotriene A4 hydrolase	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
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	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
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania infantum	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	Leukotriene A-4 hydrolase	611 aa	508 aa	21.5 %
Leishmania donovani	aminopeptidase-like protein	Leukotriene A-4 hydrolase	611 aa	508 aa	21.5 %
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	Leukotriene A-4 hydrolase	611 aa	510 aa	23.3 %
Brugia malayi	Peptidase family M1 containing protein	Leukotriene A-4 hydrolase	611 aa	508 aa	22.4 %
Onchocerca volvulus		Leukotriene A-4 hydrolase	611 aa	597 aa	44.2 %
Dictyostelium discoideum	puromycin-sensitive aminopeptidase-like protein	Leukotriene A-4 hydrolase	611 aa	492 aa	25.6 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Leukotriene A-4 hydrolase	611 aa	519 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0098	1
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0021	0.0098	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0166	0.0166
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0098	0.112
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0021	0.0098	0.0546
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0021	0.0098	0.1642
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0015	0.001	0.001
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Leishmania major	acetyl-CoA synthetase, putative	0.0021	0.0098	0.112
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0021	0.0098	0.0257
Loa Loa (eye worm)	TATA binding protein associated factor	0.0015	0.001	0.001
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0505	0.6071
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.05	0.1362
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0021	0.0098	0.0546
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0021	0.0098	0.0194
Leishmania major	4-coumarate:coa ligase-like protein	0.0072	0.0795	1
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.001	0.001
Onchocerca volvulus		0.0072	0.0795	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0021	0.0098	0.0257
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3605	0.7949
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0546	0.0546
Trichomonas vaginalis	glutaminase, putative	0.0266	0.3434	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0054	0.0546	0.5
Onchocerca volvulus		0.0026	0.0166	0.198
Schistosoma mansoni	lamin	0.0026	0.0166	0.0432
Onchocerca volvulus		0.0021	0.0098	0.112
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0021	0.0098	0.0257
Echinococcus granulosus	lamin	0.0026	0.0166	0.0344
Plasmodium vivax	acyl-CoA synthetase, putative	0.0054	0.0546	1
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0021	0.0098	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0072	0.0795	0.2292
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Schistosoma mansoni	glutaminase	0.0266	0.3434	0.9524
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0021	0.0098	0.0257
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0054	0.0546	0.1564
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0054	0.0546	0.6617
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0546	0.0546
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0021	0.0098	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0072	0.0795	0.2292
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0072	0.0795	0.2292
Echinococcus multilocularis	lamin dm0	0.0026	0.0166	0.0344
Echinococcus granulosus	intermediate filament protein	0.0026	0.0166	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0795	0.0795
Loa Loa (eye worm)	glutaminase	0.0266	0.3434	0.3434
Schistosoma mansoni	lamin	0.0026	0.0166	0.0432
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0098	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0021	0.0098	0.0546
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0072	0.0795	1
Toxoplasma gondii	propionate-CoA ligase	0.0021	0.0098	1
Loa Loa (eye worm)	glutaminase 2	0.0266	0.3434	0.3434
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0505	0.6071
Echinococcus granulosus	tumor protein p63	0.0347	0.4532	1
Brugia malayi	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0546	0.0546
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0021	0.0098	0.0257
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0505	0.6071
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3605	1
Brugia malayi	AMP-binding enzyme family protein	0.0072	0.0795	0.0795
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1479	0.1479
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Onchocerca volvulus		0.0026	0.0166	0.198
Loa Loa (eye worm)	aminopeptidase N	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0546	0.0546
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0021	0.0098	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1479	0.1479
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Leishmania major	4-coumarate:coa ligase-like protein	0.0072	0.0795	1
Brugia malayi	AMP-binding enzyme family protein	0.0072	0.0795	0.0795
Trichomonas vaginalis	antibiotic synthetase, putative	0.0021	0.0098	0.0257
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0098	0.0546
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0072	0.0795	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	1	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0098	0.0546
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0021	0.0098	0.0098
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0072	0.0795	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0072	0.0795	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0021	0.0098	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0546	0.0546
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0021	0.0098	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0021	0.0098	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0021	0.0098	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0098	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0795	0.0795
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Brugia malayi	intermediate filament protein	0.0026	0.0166	0.0166
Mycobacterium ulcerans	acyl-CoA synthetase	0.0072	0.0795	0.2292
Mycobacterium ulcerans	acyl-CoA synthetase	0.0021	0.0098	0.0257
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0021	0.0098	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0098	0.0098
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0166	0.0166
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0166	0.0166
Echinococcus granulosus	lamin dm0	0.0026	0.0166	0.0344
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0021	0.0098	0.0098
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.001	0.001
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0098	0.0546
Onchocerca volvulus		0.0021	0.0098	0.112
Onchocerca volvulus		0.0021	0.0098	0.112
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0159	0.0159
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0021	0.0098	0.112
Onchocerca volvulus		0.0051	0.05	0.6241
Brugia malayi	hypothetical protein	0.0015	0.001	0.001
Trichomonas vaginalis	antibiotic synthetase, putative	0.0021	0.0098	0.0257
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0021	0.0098	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0098	0.0098
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0072	0.0795	0.2292
Brugia malayi	AMP-binding enzyme family protein	0.0021	0.0098	0.0098
Brugia malayi	glutaminase DH11.1	0.0266	0.3434	0.3434
Leishmania major	4-coumarate:coa ligase-like protein	0.0072	0.0795	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0021	0.0098	0.0245
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0072	0.0795	0.2292
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0072	0.0795	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3605	0.7949
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0072	0.0795	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0021	0.0098	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0505	0.6071
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0021	0.0098	0.0257
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0021	0.0098	1
Loa Loa (eye worm)	oxidoreductase	0.0021	0.0098	0.0098
Echinococcus multilocularis	tumor protein p63	0.0347	0.4532	1
Echinococcus multilocularis	lamin	0.0026	0.0166	0.0344
Echinococcus multilocularis	musashi	0.0026	0.0166	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0795	0.0795
Brugia malayi	MH2 domain containing protein	0.0123	0.1479	0.1479
Brugia malayi	hypothetical protein	0.0128	0.1554	0.1554
Brugia malayi	TATA binding protein associated factor	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0051	0.05	0.05
Plasmodium falciparum	acyl-CoA synthetase	0.0054	0.0546	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0166	0.0166
Onchocerca volvulus		0.0021	0.0098	0.112
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3605	0.3605
Mycobacterium ulcerans	hypothetical protein	0.0072	0.0795	0.2292
Entamoeba histolytica	acyl-coA synthetase, putative	0.0072	0.0795	1
Mycobacterium ulcerans	glutaminase	0.0266	0.3434	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0072	0.0795	0.2292
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0166	0.0432
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0021	0.0098	1
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.001	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0072	0.0795	0.0795
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0021	0.0098	0.0257
Leishmania major	acetyl-CoA synthetase, putative	0.0021	0.0098	0.112
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0021	0.0098	0.0257

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.34	Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production	ChEMBL.	19042128
IC50 (binding)	= 46 nM	Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production	ChEMBL.	19042128
IC50 (binding)	= 300 nM	Inhibition of angiotensin-converting enzyme in whole blood by HPLC	ChEMBL.	19042128

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: CHEMBL511849

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 1006260