TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.364 | Formula: C12H11N3O3S2
H donors: 2 H acceptors: 3 LogP: 2.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChi: 1S/C12H11N3O3S2/c16-9(17)7-20-12-14-10(18)13-11(15-12)19-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,13,14,15,18)
InChiKey: WLBBQRPTWJEVIZ-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
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0419	0.029
Schistosoma mansoni	importin beta-1	0.003	0.0591	0.0591
Trypanosoma brucei	polo-like protein kinase	0.01	0.2689	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.01	0.2689	0.2689
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.2693	0.2693
Plasmodium vivax	importin-beta 2, putative	0.003	0.0591	0.515
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0816	0.303
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0352	0.1306
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0816	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0806	0.1945
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0816	0.1987
Onchocerca volvulus	Serine\/threonine kinase homolog	0.01	0.2689	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0419	0.029
Brugia malayi	beta-lactamase family protein	0.0038	0.0816	0.303
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0591	0.0591
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0352	0.0352
Echinococcus multilocularis	geminin	0.0345	1	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0806	0.0806
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0591	0.1023
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0816	0.1987
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.2693	0.2693
Mycobacterium ulcerans	lipase LipD	0.0038	0.0816	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.2689	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0816	0.0816
Brugia malayi	beta-lactamase family protein	0.0038	0.0816	0.303
Plasmodium falciparum	importin beta, putative	0.003	0.0591	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0806	0.1945
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0816	0.0816
Schistosoma mansoni	kinase	0.0051	0.1212	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Echinococcus granulosus	importin subunit beta 1	0.003	0.0591	0.0591
Brugia malayi	Importin beta-1 subunit	0.003	0.0591	0.2194
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0816	0.0872
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Brugia malayi	RNA, U transporter 1	0.0086	0.2261	0.8395
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0352	0.0352
Echinococcus multilocularis	snurportin 1	0.0323	0.9355	0.9355
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.1172	0.351
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.3924	0.3924
Entamoeba histolytica	hypothetical protein	0.0038	0.0806	0.1945
Brugia malayi	serine/threonine-protein kinase plk-2	0.01	0.2689	0.9983
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0352	0.0376
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0242	0.6911	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0816	0.1987
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0816	0.0816
Schistosoma mansoni	ran	0.0022	0.0352	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0131	0.3609	0.3609
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.01	0.2689	0.2874
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.2689	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0101	0.2693	1
Echinococcus granulosus	snurportin 1	0.0323	0.9355	0.9355
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.01	0.2689	0.2689
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0419	0.029
Brugia malayi	hypothetical protein	0.0038	0.0806	0.2994
Giardia lamblia	Kinase, PLK	0.01	0.2689	1
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0806	0.1945
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0816	0.1987
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0816	0.1987
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0816	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.01	0.2689	1
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.1172	0.351
Leishmania major	hypothetical protein, conserved	0.0038	0.0816	0.1987
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.2693	0.2693
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0419	0.029
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.2689	0.2689
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0131	0.3609	0.3609
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0101	0.2693	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.01	0.2689	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0816	0.0872
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0806	0.0806
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0591	0.1023
Entamoeba histolytica	hypothetical protein	0.0025	0.0419	0.029
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0816	0.1987
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.3924	0.3924
Schistosoma mansoni	hypothetical protein	0.0345	1	1
Toxoplasma gondii	ABC1 family protein	0.0038	0.0816	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0816	0.1987
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.2693	0.2693
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0816	0.0872
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0323	0.9355	1
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0816	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.2693	0.2693
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0419	0.029
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0142	0.3924	0.3924
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1
Schistosoma mansoni	hypothetical protein	0.0345	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0816	0.5
Schistosoma mansoni	hypothetical protein	0.0131	0.3609	0.3609
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0816	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0816	0.1987
Onchocerca volvulus		0.0038	0.0816	0.3035
Schistosoma mansoni	hypothetical protein	0.0323	0.9355	0.9355
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0816	0.5
Trichomonas vaginalis	esterase, putative	0.0038	0.0816	0.1987
Onchocerca volvulus		0.0038	0.0816	0.3035
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0806	0.0806
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0806	0.0806
Schistosoma mansoni	ran	0.0022	0.0352	0.0352
Loa Loa (eye worm)	hypothetical protein	0.003	0.0591	0.0632
Onchocerca volvulus		0.0038	0.0816	0.3035
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.2693	0.2693
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0591	0.515
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.2693	0.2693
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0816	0.0816
Brugia malayi	beta-lactamase	0.0038	0.0816	0.303
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2689	1

Activities

Activity type	Activity value	Assay description	Source	Reference
FC (binding)	= 0	Inhibition of human recombinant cathepsin B assessed as factor by which the product formation changes when the inhibitor binds to the enzyme-substrate complex using Z-Arg-Arg-AMC as substrate by fluorescence microplate assay	ChEMBL.	21849222
Inhibition (binding)	= -2.36 %	Inhibition of human recombinant cathepsin L expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Z-Phe-Arg-AMC as substrate at 50 uM by fluorescence microplate assay	ChEMBL.	21849222
Inhibition (binding)	= 6.89 %	Inhibition of human liver cathepsin H expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Arg-AMC as substrate at 50 uM by fluorescence microplate assay	ChEMBL.	21849222
Ki (binding)	= 351 uM	Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method	ChEMBL.	21849222
Ki (binding)	= 560 uM	Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method	ChEMBL.	21849222

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: CHEMBL1836515

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1135475