TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 409.606 | Formula: C21H31NO3S2
H donors: 1 H acceptors: 3 LogP: 4.89 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: SC[C@H](C(=O)N1[C@@H](SCCCc2ccc(cc2)C(C)C)CC[C@H]1C(=O)O)C
InChi: 1S/C21H31NO3S2/c1-14(2)17-8-6-16(7-9-17)5-4-12-27-19-11-10-18(21(24)25)22(19)20(23)15(3)13-26/h6-9,14-15,18-19,26H,4-5,10-13H2,1-3H3,(H,24,25)/t15-,18+,19+/m1/s1
InChiKey: PYESGOUFJMVZTF-MNEFBYGVSA-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	angiotensin I converting enzyme	Starlite/ChEMBL	References
Cavia porcellus	Leukotriene A-4 hydrolase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.013	0.1302	0.1348
Toxoplasma gondii	hypothetical protein	0.0048	0.0139	0.0782
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.021	0.017
Schistosoma mansoni	aldehyde dehydrogenase	0.0055	0.0242	0.0204
Echinococcus multilocularis	geminin	0.0187	0.2104	0.2214
Leishmania major	mitochondrial DNA polymerase beta	0.0296	0.3628	1
Schistosoma mansoni	microtubule-associated protein tau	0.07	0.9317	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0213	0.2459	0.2598
Echinococcus multilocularis	chromobox protein 1	0.0067	0.0417	0.0393
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0191	0.2151	0.2151
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0042	0.0053	0.5
Brugia malayi	mbt repeat family protein	0.0053	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.006	0.0313	0.0313
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0055	0.0242	0.0774
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0055	0.0242	0.0204
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.006	0.0317	0.0285
Loa Loa (eye worm)	MBCTL1	0.006	0.0313	0.0313
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0213	0.2459	0.2459
Echinococcus multilocularis	survival motor neuron protein 1	0.0461	0.5958	0.6374
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.006	0.0317	0.0285
Brugia malayi	Heterochromatin protein 1	0.0067	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0053	0.021	0.021
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.004	0.0128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0213	0.2459	0.2598
Loa Loa (eye worm)	latrophilin receptor protein 2	0.006	0.0317	0.0317
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0053	0.0001
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.006	0.0317	0.0317
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.004	0.0128
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0055	0.0242	0.1178
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0212	0.2446	0.2584
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.2706	0.2706
Schistosoma mansoni	aldehyde dehydrogenase	0.0055	0.0242	0.0204
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0042	0.0053	0.5
Plasmodium vivax	glutathione reductase, putative	0.012	0.1155	1
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.004	0.0128
Loa Loa (eye worm)	thioredoxin reductase	0.012	0.1155	0.1155
Onchocerca volvulus		0.0053	0.021	0.0666
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.0313	0.0313
Schistosoma mansoni	hypothetical protein	0.006	0.0317	0.0285
Schistosoma mansoni	hypothetical protein	0.0187	0.2104	0.2214
Onchocerca volvulus		0.0044	0.0088	0.0278
Loa Loa (eye worm)	heterochromatin protein 1	0.0067	0.0417	0.0417
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.1437	0.3871
Schistosoma mansoni	hypothetical protein	0.0325	0.4033	0.4296
Trichomonas vaginalis	glutathione reductase, putative	0.0042	0.0053	0.0167
Mycobacterium ulcerans	hypothetical protein	0.0156	0.1659	1
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.0417	0.1323
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0213	0.2459	0.2598
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2151	0.2151
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.021	0.0666
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0042	0.0053	0.5
Echinococcus granulosus	chromobox protein 1	0.0067	0.0417	0.0393
Schistosoma mansoni	hypothetical protein	0.006	0.0317	0.0285
Brugia malayi	Latrophilin receptor protein 2	0.006	0.0317	0.0317
Brugia malayi	glutathione reductase	0.012	0.1155	0.1155
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.021	0.017
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0053	0.0001
Trypanosoma cruzi	trypanothione reductase, putative	0.012	0.1155	0.3084
Brugia malayi	Thioredoxin reductase	0.012	0.1155	0.1155
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.021	0.017
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0055	0.0242	0.1178
Schistosoma mansoni	chromobox protein	0.0067	0.0417	0.0393
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3391	0.3603
Echinococcus granulosus	chromobox protein 1	0.0067	0.0417	0.0393
Schistosoma mansoni	chromobox protein	0.0067	0.0417	0.0393
Schistosoma mansoni	hypothetical protein	0.006	0.0317	0.0285
Toxoplasma gondii	thioredoxin reductase	0.012	0.1155	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.014	0.1437	0.3871
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3391	0.3603
Echinococcus multilocularis	microtubule associated protein 2	0.07	0.9317	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0191	0.2151	0.2151
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0213	0.2459	0.2598
Schistosoma mansoni	hypothetical protein	0.0094	0.0792	0.0798
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0212	0.2446	0.2584
Echinococcus multilocularis	thioredoxin glutathione reductase	0.012	0.1155	0.119
Loa Loa (eye worm)	hypothetical protein	0.0461	0.5958	0.5958
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.1437	0.3871
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0053	0.0001
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.021	0.017
Schistosoma mansoni	hypothetical protein	0.006	0.0317	0.0285
Leishmania major	trypanothione reductase	0.012	0.1155	0.3084
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.1659	0.657
Plasmodium vivax	thioredoxin reductase, putative	0.012	0.1155	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.0313	0.0281
Schistosoma mansoni	survival motor neuron protein	0.0094	0.0792	0.0798
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0042	0.0053	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.021	0.021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0213	0.2459	0.2598
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0055	0.0242	0.0204
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.006	0.0317	0.0285
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.3628	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.012	0.1155	0.119
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0055	0.0242	0.0529
Onchocerca volvulus		0.0262	0.3153	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.0313	0.0281
Toxoplasma gondii	aldehyde dehydrogenase	0.0055	0.0242	0.1717
Echinococcus multilocularis	chromobox protein 1	0.0067	0.0417	0.0393
Brugia malayi	Pre-SET motif family protein	0.023	0.2706	0.2706
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.0317
Treponema pallidum	NADH oxidase	0.0042	0.0053	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0053	0.0001
Echinococcus multilocularis	GPCR, family 2	0.006	0.0317	0.0285
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0213	0.2459	0.2598
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3391	0.3603
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0094	0.0792	0.0792
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.0417	0.1323
Brugia malayi	hypothetical protein	0.0461	0.5958	0.5958
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0181	0.0359
Plasmodium falciparum	thioredoxin reductase	0.012	0.1155	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0044	0.0088	0.0038
Brugia malayi	latrophilin 2 splice variant baaae	0.013	0.1302	0.1302
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.021	0.017
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.3628	1
Trichomonas vaginalis	set domain proteins, putative	0.0262	0.3153	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0213	0.2459	0.2459
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0213	0.2459	0.2598
Echinococcus granulosus	microtubule associated protein 2	0.07	0.9317	1
Brugia malayi	mbt repeat family protein	0.0053	0.021	0.021
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.021	0.017
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.0313	0.0281
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.0313	0.0281
Schistosoma mansoni	hypothetical protein	0.0187	0.2104	0.2214
Brugia malayi	hypothetical protein	0.0128	0.1271	0.1271
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3391	0.3391
Loa Loa (eye worm)	hypothetical protein	0.013	0.1302	0.1302
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0055	0.0242	0.1178
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0296	0.3628	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0191	0.2151	0.2151
Plasmodium falciparum	glutathione reductase	0.012	0.1155	1
Echinococcus granulosus	GPCR family 2	0.006	0.0317	0.0285
Trypanosoma brucei	trypanothione reductase	0.012	0.1155	0.3084
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0042	0.0053	0.0053
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0215	0.2498	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0042	0.0053	0.5
Echinococcus granulosus	geminin	0.0187	0.2104	0.2214
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.0313	0.0281
Echinococcus granulosus	survival motor neuron protein 1	0.0461	0.5958	0.6374
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.012	0.1155	0.4509
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	1	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.021	0.017
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.006	0.0317	0.0285
Onchocerca volvulus		0.0094	0.0792	0.2511
Trichomonas vaginalis	mercuric reductase, putative	0.0042	0.0053	0.0167
Loa Loa (eye worm)	glutathione reductase	0.012	0.1155	0.1155

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 nM	Inhibition of ACE	ChEMBL.	18674901
IC50 (binding)	= 2700 nM	Inhibition of guinea pig lung leukotriene A4 hydrolase	ChEMBL.	18674901

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: CHEMBL499611

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 1004088