TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.433 | Formula: C14H18N2O5S2
H donors: 2 H acceptors: 5 LogP: 1.94 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: SC[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C14H18N2O5S2/c1-9(6-22)13(17)15-12(14(18)19)8-23-7-10-2-4-11(5-3-10)16(20)21/h2-5,9,12,22H,6-8H2,1H3,(H,15,17)(H,18,19)/t9-,12+/m1/s1
InChiKey: LMWXKJGGEYQKHD-SKDRFNHKSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
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
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
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

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 %
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 %
Leishmania infantum	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	Leukotriene A-4 hydrolase	611 aa	508 aa	21.5 %
Brugia malayi	Peptidase family M1 containing protein	Leukotriene A-4 hydrolase	611 aa	508 aa	22.4 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	beta-lactamase family protein	0.0078	0.0584	0.0669
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0213	0.2228	0.2553
Brugia malayi	beta-lactamase family protein	0.0078	0.0584	0.0669
Mycobacterium ulcerans	lipase LipD	0.0078	0.0584	0.1186
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1408	0.1613
Echinococcus multilocularis	GPCR, family 2	0.0068	0.0456	0.0352
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0109	0.1078
Schistosoma mansoni	hypothetical protein	0.0068	0.0456	0.1194
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0068	0.0456	0.0523
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0584	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0078	0.0584	0.1186
Mycobacterium tuberculosis	Probable esterase LipL	0.0078	0.0584	0.0932
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0042	0.0151	0.089
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0042	0.0151	0.089
Echinococcus granulosus	ubiquitin specific protease 41	0.0042	0.0151	0.0145
Brugia malayi	hypothetical protein	0.0257	0.2759	0.3161
Brugia malayi	Latrophilin receptor protein 2	0.0068	0.0456	0.0523
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0273	0.0566
Onchocerca volvulus	Huntingtin homolog	0.0129	0.1202	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0042	0.0151	1
Echinococcus multilocularis	geminin	0.0197	0.2027	0.1939
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0042	0.0151	0.0145
Echinococcus granulosus	GPCR family 2	0.0068	0.0456	0.1194
Schistosoma mansoni	hypothetical protein	0.0068	0.0456	0.1194
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.0811	0.2411
Schistosoma mansoni	hypothetical protein	0.0052	0.0273	0.0566
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0042	0.0151	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0267	0.2884	0.3305
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1202	0.1378
Brugia malayi	Angiotensin-converting enzyme family protein	0.0749	0.8726	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0042	0.0151	0.0185
Schistosoma mansoni	hypothetical protein	0.0068	0.0456	0.1194
Mycobacterium tuberculosis	Probable lipase LipE	0.0078	0.0584	0.0932
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0068	0.0456	0.0523
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0331	0.3659	0.4497
Schistosoma mansoni	hypothetical protein	0.0197	0.2027	0.6584
Echinococcus granulosus	survival motor neuron protein 1	0.0257	0.2759	0.9096
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0213	0.2228	0.2553
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0109	0.0133
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.07	0.8135	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0584	0.0717
Mycobacterium ulcerans	beta-lactamase	0.0078	0.0584	0.1186
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0811	0.2411
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0811	0.2411
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3022	0.2946
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0109	0.0133
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0584	1
Schistosoma mansoni	hypothetical protein	0.0068	0.0456	0.1194
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0584	1
Schistosoma mansoni	hypothetical protein	0.0146	0.1408	0.4459
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0112	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0042	0.0151	0.0043
Toxoplasma gondii	hypothetical protein	0.0113	0.1007	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0331	0.3659	0.4497
Brugia malayi	latrophilin 2 splice variant baaae	0.0146	0.1408	0.1613
Brugia malayi	hypothetical protein	0.0129	0.1202	0.1378
Leishmania major	mitochondrial DNA polymerase beta	0.07	0.8135	1
Brugia malayi	MH2 domain containing protein	0.0267	0.2884	0.3305
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0068	0.0456	0.1194
Schistosoma mansoni	hypothetical protein	0.0197	0.2027	0.6584
Entamoeba histolytica	hypothetical protein	0.0039	0.0112	0.0709
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0042	0.0151	0.0173
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0151	0.0185
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0042	0.0151	0.0145
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0584	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0042	0.0151	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Onchocerca volvulus		0.0078	0.0584	0.3339
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3022	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.012	0.1093	0.1343
Brugia malayi	Inositol-1	0.0039	0.0109	0.0124
Loa Loa (eye worm)	beta-lactamase	0.0078	0.0584	0.0669
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0042	0.0151	0.0145
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.07	0.8135	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0078	0.0584	0.1186
Trichomonas vaginalis	esterase, putative	0.0078	0.0584	1
Brugia malayi	beta-lactamase	0.0078	0.0584	0.0669
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0068	0.0456	0.0352
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0078	0.0584	0.0932
Onchocerca volvulus		0.0078	0.0584	0.3339
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0098	0.0832	0.1022
Mycobacterium tuberculosis	Probable hydrolase	0.0078	0.0584	0.0932
Leishmania major	hypothetical protein, conserved	0.0078	0.0584	0.0717
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.0584	0.163
Mycobacterium tuberculosis	Probable lipase LipD	0.0078	0.0584	0.0932
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0098	0.0832	0.1022
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0098	0.0832	0.1022
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.07	0.8135	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0331	0.3659	0.4497
Mycobacterium leprae	Probable lipase LipE	0.0078	0.0584	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.0811	0.2411
Mycobacterium ulcerans	hypothetical protein	0.0369	0.4113	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0078	0.0584	0.0932
Echinococcus granulosus	geminin	0.0197	0.2027	0.6584
Schistosoma mansoni	hypothetical protein	0.0039	0.0112	0.001
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0151	0.0185
Entamoeba histolytica	hypothetical protein	0.0039	0.0112	0.0709
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0109	0.0133
Entamoeba histolytica	hypothetical protein	0.0039	0.0112	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0151	0.0173
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0584	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0042	0.0151	0.0185
Mycobacterium leprae	conserved hypothetical protein	0.0078	0.0584	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0584	0.163
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0068	0.0456	0.1194
Trypanosoma brucei	hypothetical protein, conserved	0.0078	0.0584	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1202	0.1378
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0109	0.5
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0042	0.0151	0.0043
Brugia malayi	hypothetical protein	0.0128	0.1193	0.1367
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.0584	0.048
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.0811	0.093
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0584	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0109	0.0133
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0078	0.0584	0.0932
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0584	0.163
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0498	0.5687	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.2759	0.3161
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.0811	0.071
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0112	0.001
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0584	0.0717
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.0811	0.071
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	0.8726	1
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0584	0.0932
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.0584	0.0669
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3022	0.3463
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0042	0.0151	0.0145
Onchocerca volvulus		0.0078	0.0584	0.3339
Brugia malayi	hypothetical protein	0.0039	0.0112	0.0128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0811	0.2411
Entamoeba histolytica	hypothetical protein	0.0039	0.0112	0.0709
Toxoplasma gondii	ABC1 family protein	0.0078	0.0584	0.5793
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0584	0.0669
Loa Loa (eye worm)	MH2 domain-containing protein	0.0267	0.2884	0.3305
Loa Loa (eye worm)	hypothetical protein	0.0213	0.2228	0.2553
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0213	0.2228	0.2553
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0068	0.0456	0.0352
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0098	0.0832	0.1022
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.0811	0.093
Loa Loa (eye worm)	inositol-1	0.0039	0.0109	0.0124
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0151	0.089
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3022	1
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0112	0.001
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0273	0.0313
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0584	0.0932
Echinococcus multilocularis	survival motor neuron protein 1	0.0257	0.2759	0.2679
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0456	0.0523
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0369	0.4113	0.7204
Mycobacterium ulcerans	hypothetical protein	0.0078	0.0584	0.1186
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0584	1
Onchocerca volvulus	Huntingtin homolog	0.0129	0.1202	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.0584	0.0669

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.31	Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production	ChEMBL.	19042128
IC50 (binding)	= 320 nM	Inhibition of angiotensin-converting enzyme in whole blood by HPLC	ChEMBL.	19042128
IC50 (binding)	= 4900 nM	Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production	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: CHEMBL456278

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 1184293