TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.244 | Formula: C14H14Cl2N2O2S
H donors: 0 H acceptors: 2 LogP: 4.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC(n1c(S)ncc1C(=O)OC)c1ccc(c(c1)Cl)Cl
InChi: 1S/C14H14Cl2N2O2S/c1-3-11(8-4-5-9(15)10(16)6-8)18-12(13(19)20-2)7-17-14(18)21/h4-7,11H,3H2,1-2H3,(H,17,21)
InChiKey: YHOSYQYEHFHXEX-UHFFFAOYSA-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
Echinococcus multilocularis	cathepsin L cysteine protease	0.0227	0.0847	0.0732
Echinococcus multilocularis	cysteine protease	0.0227	0.0847	0.0732
Echinococcus multilocularis	glutamate receptor 2	0.0375	0.2614	0.2521
Schistosoma mansoni	glutamate receptor NMDA	0.0167	0.0124	0.0124
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Onchocerca volvulus		0.0227	0.0847	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Echinococcus granulosus	cathepsin b	0.0479	0.3853	0.3853
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0479	0.3853	0.3853
Entamoeba histolytica	cysteine protease, putative	0.0227	0.0847	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0993	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0421	0.03
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0421	0.03
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0496	0.4059	0.4059
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0496	0.4059	0.4059
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0421	0.03
Loa Loa (eye worm)	hypothetical protein	0.0227	0.0847	0.0847
Echinococcus granulosus	carbonic anhydrase II	0.0993	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Schistosoma mansoni	carbonic anhydrase-related	0.0496	0.4059	0.4059
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0479	0.3853	0.3853
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0184	0.0334	0.0334
Echinococcus multilocularis	glutamate receptor 2	0.035	0.2317	0.2221
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0227	0.0847	0.0847
Trypanosoma cruzi	cruzipain precursor, putative	0.0227	0.0847	0.0847
Echinococcus multilocularis	carbonic anhydrase	0.0496	0.4059	0.3984
Toxoplasma gondii	cathepsin CPL	0.0227	0.0847	0.1378
Onchocerca volvulus	Cathepsin L homolog	0.0227	0.0847	1
Brugia malayi	Papain family cysteine protease containing protein	0.0227	0.0847	0.0847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0227	0.0847	1
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0227	0.0847	0.0847
Schistosoma mansoni	glutamate receptor AMPA	0.0167	0.0124	0.0124
Echinococcus multilocularis	glutamate receptor 4	0.0183	0.0321	0.0199
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0227	0.0847	0.0732
Schistosoma mansoni	hypothetical protein	0.0496	0.4059	0.4059
Onchocerca volvulus		0.0227	0.0847	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0496	0.4059	0.4059
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0421	0.0421
Schistosoma mansoni	glutamate receptor AMPA	0.0167	0.0124	0.0124
Loa Loa (eye worm)	glutamate receptor 1	0.035	0.2317	0.2317
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0321	0.0321
Schistosoma mansoni	glutamate receptor NMDA	0.0277	0.1444	0.1444
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0993	1	1
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Echinococcus granulosus	carbonic anhydrase	0.0496	0.4059	0.4059
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0421	0.0421
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0375	0.2614	0.2521
Brugia malayi	Glutamate receptor 2 precursor	0.035	0.2317	0.2317
Echinococcus granulosus	glutamate receptor 1	0.0183	0.0321	0.0321
Trypanosoma cruzi	cysteine peptidase, putative	0.0227	0.0847	0.0847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Trypanosoma cruzi	cysteine peptidase, putative	0.0227	0.0847	0.0847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0496	0.4059	0.4059
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0227	0.0847	0.0847
Echinococcus multilocularis	cathepsin b	0.0479	0.3853	0.3776
Loa Loa (eye worm)	cathepsin B	0.0184	0.0334	0.0334
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0993	1	1
Schistosoma mansoni	ATP-binding cassette transporter	0.0167	0.0124	0.0124
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0993	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Plasmodium vivax	vivapain-2	0.0227	0.0847	0.5
Loa Loa (eye worm)	carbonic anhydrase 3	0.0993	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0184	0.0334	0.0334
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Onchocerca volvulus	Cathepsin L homolog	0.0227	0.0847	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0421	0.0421
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0993	1	1
Schistosoma mansoni	glutamate receptor kainate	0.0167	0.0124	0.0124
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0227	0.0847	1
Echinococcus granulosus	cathepsin l1	0.0227	0.0847	0.0847
Plasmodium falciparum	carbonic anhydrase	0.0496	0.4059	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0479	0.3853	0.3853
Schistosoma mansoni	glutamate receptor kainate	0.0167	0.0124	0.0124
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0245	0.106	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0479	0.3853	0.3853
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Leishmania major	cysteine peptidase A (CPA)	0.0227	0.0847	0.0531
Echinococcus granulosus	glutamate receptor 2	0.0313	0.1875	0.1875
Schistosoma mansoni	carbonic anhydrase-related	0.0496	0.4059	0.4059
Loa Loa (eye worm)	ctsf protein	0.0227	0.0847	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0496	0.4059	0.4059
Echinococcus multilocularis	carbonic anhydrase	0.0496	0.4059	0.3984
Onchocerca volvulus		0.0227	0.0847	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0227	0.0847	0.0847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Giardia lamblia	Cathepsin B precursor	0.0184	0.0334	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0321	0.0321
Loa Loa (eye worm)	glutamate receptor 2	0.0167	0.0124	0.0124
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Brugia malayi	Glutamate receptor 1 precursor	0.035	0.2317	0.2317
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0496	0.4059	0.4059
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0479	0.3853	0.3853
Echinococcus multilocularis	glutamate receptor 2	0.0313	0.1875	0.1773
Echinococcus granulosus	cathepsin b	0.0479	0.3853	0.3853
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0227	0.0847	0.0847
Onchocerca volvulus		0.0227	0.0847	1
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Loa Loa (eye worm)	fibroinase	0.0227	0.0847	0.0847
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0184	0.0334	0.394
Echinococcus multilocularis	cathepsin b	0.0479	0.3853	0.3776
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Onchocerca volvulus		0.0227	0.0847	1
Onchocerca volvulus		0.0227	0.0847	1
Echinococcus multilocularis	carbonic anhydrase	0.0496	0.4059	0.3984
Echinococcus multilocularis	cathepsin L cysteine protease	0.0227	0.0847	0.0732
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0496	0.4059	0.4059
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Schistosoma mansoni	carbonic anhydrase	0.0496	0.4059	0.4059
Giardia lamblia	Cathepsin B precursor	0.0184	0.0334	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0496	0.4059	0.4059
Schistosoma mansoni	glutamate receptor kainate	0.0167	0.0124	0.0124
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0479	0.3853	0.3853
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0321	0.0321
Echinococcus multilocularis	cysteine protease	0.0227	0.0847	0.0732
Brugia malayi	Cathepsin L-like precursor	0.0227	0.0847	0.0847
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0245	0.106	0.106
Loa Loa (eye worm)	cysteine protease	0.0227	0.0847	0.0847
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0227	0.0847	0.0847
Schistosoma mansoni	cathepsin F (C01 family)	0.0227	0.0847	0.0847
Entamoeba histolytica	cysteine proteinase, putative	0.0227	0.0847	1
Giardia lamblia	Cathepsin B precursor	0.0184	0.0334	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0496	0.4059	0.4059
Onchocerca volvulus		0.0227	0.0847	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0375	0.2614	0.2614
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Echinococcus granulosus	carbonic anhydrase	0.0496	0.4059	0.4059
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.0847	1
Echinococcus granulosus	glutamate receptor 2	0.0375	0.2614	0.2614
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0479	0.3853	0.3853
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0496	0.4059	0.4059
Leishmania major	cathepsin L-like protease	0.0227	0.0847	0.0531
Plasmodium vivax	vivapain-2	0.0227	0.0847	0.5
Echinococcus granulosus	glutamate receptor 4	0.0183	0.0321	0.0321
Schistosoma mansoni	cathepsin F (C01 family)	0.0227	0.0847	0.0847
Echinococcus multilocularis	carbonic anhydrase II	0.0993	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0227	0.0847	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0993	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0227	0.0847	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.0847	1
Leishmania major	carbonic anhydrase-like protein	0.0993	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0227	0.0847	0.0732
Echinococcus granulosus	carbonic anhydrase	0.0496	0.4059	0.4059
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0993	1	1
Toxoplasma gondii	hypothetical protein	0.0496	0.4059	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0227	0.0847	0.0531
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0167	0.0124	0.0124

Activities

Activity type	Activity value	Assay description	Source	Reference
Log IC50 (functional)	= 6.7	Inhibitory activity against MCP-1 induced Calcium flux in THP11-cells	ChEMBL.	15729771

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

No external resources registered for this compound

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 317824