TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.227 | Formula: C12H8Cl2O2S2
H donors: 1 H acceptors: 2 LogP: 4.72 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1sccc1SCc1cccc(c1Cl)Cl
InChi: 1S/C12H8Cl2O2S2/c13-8-3-1-2-7(10(8)14)6-18-9-4-5-17-11(9)12(15)16/h1-5H,6H2,(H,15,16)
InChiKey: IMNZYJADHDSLID-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
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1755	0.1755
Echinococcus granulosus	RUN	0.0023	0.005	0.005
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0121	0.02
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0435	1
Schistosoma mansoni	lipoxygenase	0.0064	0.0686	0.0686
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0121	0.0121
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0121	0.02
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0386	0.562	0.5
Schistosoma mansoni	lipoxygenase	0.0023	0.005	0.005
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0671	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0023	0.005	0.005
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.037	0.5382	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2038	0.2038
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0435	1
Schistosoma mansoni	loxhd1	0.0023	0.005	0.005
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0121	0.02
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0121	0.02
Echinococcus granulosus	voltage dependent calcium channel	0.0153	0.2038	0.2038
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0014	0.0014
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0671	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0121	0.5
Echinococcus multilocularis	Polycystic kidney disease protein	0.0023	0.005	0.005
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0121	0.02
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0435	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.037	0.5382	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0121	0.02
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0121	0.02
Brugia malayi	Doublecortin family protein	0.0023	0.005	0.005
Onchocerca volvulus		0.0023	0.005	0.4104
Schistosoma mansoni	rab6-interacting	0.0023	0.005	0.005
Plasmodium vivax	multidomain scavenger receptor, putative	0.0023	0.005	0.0067
Schistosoma mansoni	hypothetical protein	0.0023	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1755	0.1755
Schistosoma mansoni	polycystin 1-related	0.0023	0.005	0.005
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0671	1	1
Onchocerca volvulus		0.0028	0.0121	1
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0671	1	1
Brugia malayi	small heat shock protein	0.0561	0.8302	0.8302
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0671	1	1
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0435	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.037	0.5382	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0023	0.005	0.005
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.005	0.005
Brugia malayi	hypothetical protein	0.0023	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0671	1	1
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0671	1	1
Brugia malayi	hypothetical protein	0.0023	0.005	0.005
Echinococcus multilocularis	RUN	0.0023	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0014	0.0014
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0121	0.0121
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0064	0.0686	0.0686
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0121	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.037	0.5382	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.037	0.5382	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.005	0.005
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0064	0.0686	0.0686
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0386	0.562	0.5
Schistosoma mansoni	voltage-gated cation channel	0.0671	1	1
Echinococcus multilocularis	voltage dependent calcium channel	0.0671	1	1
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0153	0.2038	0.2038
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.0435	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0121	0.0121
Echinococcus multilocularis	sodium channel protein	0.0252	0.3561	0.3561
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.005
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0121	0.5
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.005	0.005
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0121	0.02
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0121	0.5
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0671	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0121	0.02
Plasmodium falciparum	LCCL domain-containing protein	0.0023	0.005	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.005
Toxoplasma gondii	transporter, cation channel family protein	0.0153	0.2038	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0561	0.8302	0.8302
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0252	0.3561	0.3561
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0671	1	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.037	0.5382	1
Onchocerca volvulus		0.0023	0.005	0.4104
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0671	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0121	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.037	0.5382	1
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.037	0.5382	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0121	0.0121
Echinococcus granulosus	voltage dependent calcium channel	0.0671	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0121	0.02
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0014	0.0014
Schistosoma mansoni	rab6-interacting	0.0023	0.005	0.005
Echinococcus multilocularis	voltage dependent calcium channel	0.0671	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0121	0.0121
Loa Loa (eye worm)	calcium channel	0.0671	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20 uM	Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay	ChEMBL.	21882820
IC50 (binding)	= 40 uM	Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay	ChEMBL.	21882820
IC50 (binding)	> 120 uM	Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay	ChEMBL.	21882820

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: CHEMBL1910879

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 1576220