TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.937 | Formula: C18H18ClN3O3S2
H donors: 1 H acceptors: 3 LogP: 3.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)c1ccc(=O)n(n1)CCCNS(=O)(=O)c1ccc(s1)Cl
InChi: 1S/C18H18ClN3O3S2/c1-13-3-5-14(6-4-13)15-7-9-17(23)22(21-15)12-2-11-20-27(24,25)18-10-8-16(19)26-18/h3-10,20H,2,11-12H2,1H3
InChiKey: LRHDPFHUYGXTLP-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
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Loa Loa (eye worm)	hypothetical protein	0.0029	0.3942	0.3942
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0029	0.414	0.4022
Trypanosoma brucei	p-glycoprotein	0.0029	0.414	0.5454
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	0.7426
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0017	0.0197	0.5
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4542	0.4542
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5659
Loa Loa (eye worm)	hypothetical protein	0.0047	0.9803	0.9803
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5659
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0029	0.414	0.414
Leishmania major	p-glycoprotein	0.0048	1	1
Brugia malayi	P-glycoprotein-like protein	0.0017	0.0197	0.0197
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0029	0.414	0.4022
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0047	0.9803	0.9803
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0048	1	1
Schistosoma mansoni	smdr2	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5659
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.414	0.414
Trypanosoma brucei	multidrug resistance protein E	0.0029	0.414	0.5454
Entamoeba histolytica	P-glycoprotein-5	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trypanosoma brucei	trans-sialidase	0.003	0.4287	0.5659
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5659
Brugia malayi	hypothetical protein	0.0017	0.0197	0.0197
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0017	0.0197	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.0029	0.414	0.414
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0048	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0029	0.414	0.4022
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0048	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.004	0.7426	0.7374
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Plasmodium falciparum	multidrug resistance protein 1	0.0048	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0031	0.4542	0.4542
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0197	0.5
Entamoeba histolytica	P-glycoprotein-1	0.0048	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0048	1	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.004	0.7426	0.7374
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.414	0.414
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0029	0.414	0.4022
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.414	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0048	1	1
Leishmania major	ABC-thiol transporter	0.0029	0.414	0.4022
Schistosoma mansoni	multidrug resistance protein	0.0029	0.414	0.414
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5659
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.414	0.414
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0029	0.414	0.5454
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0029	0.414	0.4022
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0029	0.414	0.5454
Entamoeba histolytica	multidrug resistance protein, putative	0.0029	0.414	0.414
Loa Loa (eye worm)	multidrug resistance protein 3	0.0048	1	1
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5659
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Brugia malayi	ABC transporter family protein	0.0048	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Schistosoma mansoni	multidrug resistance protein	0.0029	0.414	0.414
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.004	0.7426	1
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0197	0.0197
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Onchocerca volvulus		0.0048	1	0.5
Schistosoma mansoni	multidrug resistance protein	0.0029	0.414	0.414
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0197	0.0197
Giardia lamblia	MRP-like ABC transporter	0.0029	0.414	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0029	0.414	0.5454
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5659
Brugia malayi	ABC transporter	0.0017	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0017	0.0197	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0197	0.0197
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Entamoeba histolytica	ABC transporter, putative	0.0029	0.414	0.414
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Brugia malayi	multidrug resistance related protein 1	0.0029	0.414	0.414
Schistosoma mansoni	multidrug resistance protein	0.0029	0.414	0.414
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.004	0.7426	0.7426
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0197	0.5
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.7426	0.7374
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0029	0.414	0.4022
Echinococcus granulosus	multidrug resistance associated protein 7	0.0029	0.414	0.414
Leishmania major	pentamidine resistance protein 1	0.0029	0.414	0.4022
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Brugia malayi	ABC transporter transmembrane region family protein	0.0029	0.414	0.414
Entamoeba histolytica	hypothetical protein	0.0029	0.414	0.414
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0048	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4542	0.4542
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0029	0.414	0.4022
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Giardia lamblia	ABC transporter, putative	0.0029	0.414	1
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0048	1	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.414	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0029	0.414	0.5454
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0017	0.0197	0.0197
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.414	0.414
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.3942	0.9524
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0197	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.004	0.7426	0.7426
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.004	0.7426	0.7426
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0029	0.414	0.5454
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5659
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0048	1	1
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.7426	0.7374
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	0.7426
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.414	0.414
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0017	0.0197	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0031	0.4542	0.4432
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.414	0.414
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0197	0.0197
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0047	0.9803	0.9799
Trichomonas vaginalis	taga, putative	0.0048	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Schistosoma mansoni	smdr1	0.0017	0.0197	0.0197
Plasmodium vivax	multidrug resistance protein 1, putative	0.0048	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0017	0.0197	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0197	0.0197
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Leishmania major	p-glycoprotein e	0.0029	0.414	0.4022
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0197	0.0197
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5659
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.004	0.7426	0.7374

Activities

Activity type	Activity value	Assay description	Source	Reference
(functional)	= 5.29 ug/ml	In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h	WHO/TDR.	No reference
% motility reduction (functional)	= 0 %	Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms	WHO/TDR.	No reference
% motility reduction (functional)	= 0 %	Motility reduction assay in vitro against Brugia malayi microfilariae at 10 uM	WHO/TDR.	No reference
% motility reduction (functional)	= 100 %	Motility reduction assay in Onchocerca ochengi microfilariae	WHO/TDR.	No reference
IC50	= 5.29 ug/ml	WHO-TDR: Cytotoxicity	ChEMBL.	No reference
IC50 (functional)	> 12.718 ug/ml	In vitro activity against Plasmodium falciparum measured by colorimetry after 72h	WHO/TDR.	No reference
IC50 (functional)	> 12.718 ug/ml	In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days	WHO/TDR.	No reference
IC50 (functional)	> 12.718 ug/ml	In vitro activity against Trypanosoma brucei measured by florescence after 24h	WHO/TDR.	No reference
IC50 (functional)	> 12.718 ug/ml	In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days	WHO/TDR.	No reference
IC50 (functional)	> 12.718 ug/ml	WHO-TDR: Leishmaniasis	ChEMBL.	No reference
IC50 (functional)	> 12.718 ug/ml	WHO-TDR: Chagas disease	ChEMBL.	No reference
IC50 (functional)	> 12.718 ug/ml	WHO-TDR: Human African Trypanosomiasis (HAT)	ChEMBL.	No reference
IC50 (functional)	> 12.718 ug/ml	WHO-TDR: Malaria	ChEMBL.	No reference
Inhibition (functional)	= 0 %	WHO-TDR: Schistosomiasis	ChEMBL.	No reference
Inhibition (functional)	= 0 %	WHO-TDR: Lymphatic Filariasis	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Trypanosoma cruzi	ChEMBL23
Trypanosoma brucei gambiense
Plasmodium falciparum
Leishmania infantum	ChEMBL23

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: CHEMBL2093648
Search by WHO/TDR

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 913313