TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.443 | Formula: C18H23NO7S
H donors: 2 H acceptors: 4 LogP: 1.75 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]1CSCc2c(O)cc(c(c2C(=O)OC[C@@H](C(=O)N1)C)C)OC
InChi: 1S/C18H23NO7S/c1-9-6-26-18(23)15-10(2)14(24-3)5-13(20)11(15)7-27-8-12(17(22)25-4)19-16(9)21/h5,9,12,20H,6-8H2,1-4H3,(H,19,21)/t9-,12-/m0/s1
InChiKey: HKYNHJPFPLZWGQ-CABZTGNLSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0078	0.1016	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Entamoeba histolytica	isoleucyl-tRNA synthetase, putative	0.0074	0.0953	0.0795
Trypanosoma cruzi	aminopeptidase P1, putative	0.0078	0.1016	0.1016
Plasmodium vivax	FACT complex subunit SPT16, putative	0.0078	0.1016	0.0859
Echinococcus granulosus	isoleucyl trna synthetase mitochondrial	0.0058	0.0695	0.0695
Mycobacterium tuberculosis	Probable cytoplasmic peptidase PepQ	0.0078	0.1016	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0078	0.1016	0.0859
Mycobacterium ulcerans	dipeptidase PepE	0.0078	0.1016	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0078	0.1016	0.1016
Giardia lamblia	Isoleucyl-tRNA synthetase	0.0074	0.0953	0.0795
Entamoeba histolytica	Xaa-Pro dipeptidase, putative	0.0078	0.1016	0.0859
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0078	0.1016	0.1016
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0629	1	1
Chlamydia trachomatis	isoleucine--tRNA ligase	0.0074	0.0953	0.9382
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0078	0.1016	0.0859
Brugia malayi	metallopeptidase family M24 containing protein	0.0078	0.1016	0.0859
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.1016
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0078	0.1016	0.1016
Echinococcus granulosus	isoleucyl tRNA synthetase, cytoplasmic	0.0074	0.0953	0.0953
Echinococcus multilocularis	isoleucyl tRNA synthetase, mitochondrial	0.0058	0.0695	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0695	0.0695
Onchocerca volvulus	Dipeptidase C homolog	0.0078	0.1016	0.1016
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0953	0.0953
Trypanosoma brucei	isoleucyl-tRNA synthetase, putative	0.0074	0.0953	0.0795
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0078	0.1016	1
Schistosoma mansoni	leucyl-tRNA synthetase	0.0026	0.0171	0.0171
Mycobacterium ulcerans	aminopeptidase	0.0078	0.1016	1
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0629	1	1
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0078	0.1016	1
Giardia lamblia	Xaa-Pro dipeptidase	0.0078	0.1016	0.0859
Giardia lamblia	Xaa-Pro dipeptidase	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Entamoeba histolytica	methionine aminopeptidase, putative	0.0629	1	1
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0629	1	1
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0078	0.1016	1
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0078	0.1016	0.1016
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0629	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0171	0.0171
Echinococcus multilocularis	valyl tRNA synthetase	0.0026	0.0171	0.0171
Trypanosoma cruzi	Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative	0.0078	0.1016	0.1016
Trichomonas vaginalis	isoleucyl tRNA synthetase, putative	0.0074	0.0953	0.0953
Echinococcus multilocularis	xaa Pro dipeptidase	0.0078	0.1016	0.1016
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0078	0.1016	0.1016
Toxoplasma gondii	methionine aminopeptidase	0.0078	0.1016	0.0859
Plasmodium falciparum	methionine aminopeptidase 2	0.0629	1	1
Trypanosoma brucei	Facilitates chromatin transcription complex subunit spt16	0.0078	0.1016	0.0859
Entamoeba histolytica	aminopeptidase, putative	0.0078	0.1016	0.0859
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0078	0.1016	0.0859
Plasmodium falciparum	FACT complex subunit SPT16, putative	0.0078	0.1016	0.0859
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0078	0.1016	0.1016
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0078	0.1016	0.0859
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0078	0.1016	0.1016
Schistosoma mansoni	isoleucine--tRNA ligase	0.0074	0.0953	0.0953
Echinococcus multilocularis	valyl tRNA synthetase	0.0026	0.0171	0.0171
Mycobacterium ulcerans	methionine aminopeptidase	0.0078	0.1016	1
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0026	0.0171	0.0171
Leishmania major	aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Plasmodium vivax	isoleucine--tRNA ligase, putative	0.0074	0.0953	0.0795
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0629	1	1
Onchocerca volvulus	FACT complex subunit SPT16 homolog	0.0078	0.1016	0.1016
Echinococcus granulosus	xaa pro aminopeptidase	0.0078	0.1016	0.1016
Plasmodium vivax	proliferation-associated protein 2g4, putative	0.0078	0.1016	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1016	0.1016
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0078	0.1016	0.1016
Echinococcus multilocularis	leucyl tRNA synthetase	0.0026	0.0171	0.0171
Trypanosoma brucei	Metallopeptidase family M24, putative	0.0078	0.1016	0.0859
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0078	0.1016	0.0859
Chlamydia trachomatis	aminopeptidase P	0.0078	0.1016	1
Loa Loa (eye worm)	DNA-binding protein	0.0078	0.1016	0.1016
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.1016
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0629	1	1
Onchocerca volvulus		0.0078	0.1016	0.1016
Treponema pallidum	aminopeptidase P	0.0078	0.1016	1
Plasmodium vivax	peptidase, putative	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Trypanosoma brucei	methionine aminopeptidase, putative	0.0078	0.1016	0.0859
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0629	1	1
Echinococcus granulosus	xaa Pro dipeptidase	0.0078	0.1016	0.1016
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0078	0.1016	0.1016
Brugia malayi	Methionine aminopeptidase protein type I	0.0078	0.1016	0.0859
Plasmodium falciparum	proliferation-associated protein 2g4, putative	0.0078	0.1016	0.0859
Echinococcus multilocularis	xaa pro aminopeptidase	0.0078	0.1016	0.1016
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0078	0.1016	0.1016
Echinococcus granulosus	valyl tRNA synthetase	0.0026	0.0171	0.0171
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0629	1	1
Echinococcus granulosus	leucyl tRNA synthetase	0.0026	0.0171	0.0171
Treponema pallidum	valyl-tRNA synthetase	0.0026	0.0171	0.1688
Mycobacterium ulcerans	isoleucyl-tRNA synthetase	0.0074	0.0953	0.9382
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0078	0.1016	0.1016
Leishmania major	methionine aminopeptidase 2, putative	0.0629	1	1
Giardia lamblia	Methionine aminopeptidase	0.0629	1	1
Echinococcus multilocularis	FACT complex subunit SPT16	0.0078	0.1016	0.1016
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Wolbachia endosymbiont of Brugia malayi	isoleucyl-tRNA synthetase	0.0074	0.0953	0.9256
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0078	0.1016	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Trypanosoma cruzi	isoleucyl-tRNA synthetase, putative	0.0074	0.0953	0.0953
Echinococcus granulosus	methionine aminopeptidase type I	0.0078	0.1016	0.1016
Brugia malayi	metallopeptidase family M24 containing protein	0.0078	0.1016	0.0859
Onchocerca volvulus		0.0026	0.0171	0.0171
Mycobacterium tuberculosis	Isoleucyl-tRNA synthetase IleS	0.0048	0.0524	0.4173
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0078	0.1016	0.1016
Trypanosoma cruzi	valyl-tRNA synthetase, putative	0.0026	0.0171	0.0171
Mycobacterium leprae	isoleucyl-tRNA synthetase IleS	0.0074	0.0953	0.9256
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0078	0.1016	0.1016
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0026	0.0171	0.0171
Echinococcus multilocularis	leucyl tRNA synthetase	0.0026	0.0171	0.0171
Plasmodium vivax	methionine aminopeptidase 1c, putative	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Brugia malayi	isoleucyl-tRNA synthetase	0.0074	0.0953	0.0795
Toxoplasma gondii	methionine aminopeptidase	0.0078	0.1016	0.0859
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0078	0.1016	0.1016
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.1622	0.1622
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Leishmania major	isoleucyl-tRNA synthetase, putative	0.0074	0.0953	0.0795
Entamoeba histolytica	hypothetical protein, conserved	0.0078	0.1016	0.0859
Schistosoma mansoni	valine-tRNA ligase	0.0026	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1016	0.1016
Onchocerca volvulus		0.0058	0.0695	0.0695
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0629	1	1
Echinococcus multilocularis	isoleucyl tRNA synthetase, cytoplasmic	0.0074	0.0953	0.0953
Echinococcus granulosus	valyl tRNA synthetase	0.0026	0.0171	0.0171
Trypanosoma cruzi	aminopeptidase P, putative	0.0078	0.1016	0.1016
Chlamydia trachomatis	methionine aminopeptidase	0.0078	0.1016	1
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0078	0.1016	0.1016
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0078	0.1016	0.1016
Toxoplasma gondii	transcriptional elongation factor FACT140	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Plasmodium falciparum	aminopeptidase P	0.0078	0.1016	0.0859
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Schistosoma mansoni	valine-tRNA ligase	0.0026	0.0171	0.0171
Echinococcus granulosus	leucyl tRNA synthetase	0.0026	0.0171	0.0171
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0078	0.1016	1
Schistosoma mansoni	isoleucine--tRNA ligase	0.0074	0.0953	0.0953
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.1622	0.1622
Toxoplasma gondii	proliferation-associated protein 2G4, putative	0.0078	0.1016	0.0859
Mycobacterium tuberculosis	Dipeptidase PepE	0.0078	0.1016	1
Loa Loa (eye worm)	isoleucyl-tRNA synthetase	0.0074	0.0953	0.0953
Mycobacterium ulcerans	cytoplasmic peptidase PepQ	0.0078	0.1016	1
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0078	0.1016	0.1016
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0629	1	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0078	0.1016	0.1016
Schistosoma mansoni	peptidase	0.0078	0.1016	0.1016
Mycobacterium ulcerans	valyl-tRNA synthetase	0.0026	0.0171	0.1688
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0078	0.1016	1
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0078	0.1016	0.0859
Leishmania major	transcription factor-like protein	0.0078	0.1016	0.0859
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Brugia malayi	MH2 domain containing protein	0.0115	0.1622	0.1476
Leishmania major	hypothetical protein, conserved	0.0078	0.1016	0.0859
Mycobacterium ulcerans	dipeptidase	0.0078	0.1016	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0078	0.1016	0.1016
Echinococcus granulosus	xaa Pro dipeptidase	0.0078	0.1016	0.1016
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0629	1	1
Toxoplasma gondii	isoleucyl-tRNA synthetase family protein	0.0074	0.0953	0.0795
Trypanosoma cruzi	leucyl-tRNA synthetase, putative	0.0026	0.0171	0.0171
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0078	0.1016	0.1016
Toxoplasma gondii	peptidase D, putative	0.0078	0.1016	0.0859
Treponema pallidum	methionine aminopeptidase (map)	0.0078	0.1016	1
Toxoplasma gondii	creatinase domain-containing protein	0.0078	0.1016	0.0859
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0629	1	1
Chlamydia trachomatis	valine--tRNA ligase	0.0026	0.0171	0.1688
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0078	0.1016	0.0859
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0078	0.1016	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1016	0.1016
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0078	0.1016	0.1016
Plasmodium falciparum	isoleucine--tRNA ligase, putative	0.0074	0.0953	0.0795
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0629	1	1
Entamoeba histolytica	peptidase, putative	0.0078	0.1016	0.0859
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0629	1	1
Echinococcus granulosus	methionyl aminopeptidase 2	0.0629	1	1
Echinococcus granulosus	FACT complex subunit SPT16	0.0078	0.1016	0.1016
Plasmodium falciparum	methionine aminopeptidase 1c, putative	0.0078	0.1016	0.0859
Echinococcus granulosus	Proliferation associated protein 2G4	0.0078	0.1016	0.1016
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0078	0.1016	0.0859
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0078	0.1016	0.1016
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0078	0.1016	0.1016
Treponema pallidum	isoleucyl-tRNA synthetase	0.0074	0.0953	0.9382
Mycobacterium leprae	Probable cytoplasmic peptidase PepQ	0.0078	0.1016	1
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0078	0.1016	0.1016
Echinococcus multilocularis	xaa Pro dipeptidase	0.0078	0.1016	0.1016
Brugia malayi	isoleucyl-tRNA synthetase family protein	0.0074	0.0953	0.0795

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 8 ug ml-1	Minimum inhibitory concentration against Neisseria meningitides 69480	ChEMBL.	14998336
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against Micrococcus luteus ATCC8340	ChEMBL.	14998336
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against Staphylococcus aureus 887	ChEMBL.	14998336
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against Staphylococcus pyogenes b15	ChEMBL.	14998336
MNEC (binding)	= 0.4 ug ml-1	Maximum noneffective concentration of the compound against E. coli DNA gyrase	ChEMBL.	14998336
MNEC (binding)	= 0.4 ug ml-1	Maximum noneffective concentration of the compound against E. coli DNA gyrase	ChEMBL.	14998336

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: CHEMBL37436

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 52728