TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 262.324 | Formula: C14H14O3S
H donors: 1 H acceptors: 3 LogP: 2.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCCSC1=C(C)C(=O)c2c(C1=O)cccc2
InChi: 1S/C14H14O3S/c1-9-12(16)10-5-2-3-6-11(10)13(17)14(9)18-8-4-7-15/h2-3,5-6,15H,4,7-8H2,1H3
InChiKey: UNNZADUMTZMIOQ-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	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0044	0.0406	0.0404
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0267	0.3591	0.359
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0715	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0276	0.678
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0715	1	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.1467	1
Brugia malayi	Thioredoxin reductase	0.0047	0.0439	0.0439
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0044	0.0406	0.0404
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0002	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.1467	1
Trypanosoma cruzi	Emopamil binding protein, putative	0.0267	0.3591	0.359
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0002	0.5
Plasmodium falciparum	thioredoxin reductase	0.0047	0.0439	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.0276	0.0275
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0439	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.2747
Loa Loa (eye worm)	hypothetical protein	0.0365	0.4999	0.4934
Loa Loa (eye worm)	phosphatidylinositol 3	0.0044	0.0406	0.0283
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0126	0.0125
Leishmania major	C-8 sterol isomerase-like protein	0.0715	1	1
Leishmania major	trypanothione reductase	0.0047	0.0439	0.0437
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0439	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.276
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0044	0.0406	0.9241
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.015	0.3666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0276	0.678
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0439	0.0437
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0126	0.2855
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0146	0.3573
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0044	0.0406	0.0404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.276
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0196	0.4819
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.1296	0.8837
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0044	0.0406	0.2124
Leishmania major	hypothetical protein, conserved	0.0025	0.0126	0.0125
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0002	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.1296	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.276
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0439	1
Onchocerca volvulus		0.0267	0.3591	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.2747
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0044	0.0406	0.0404
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.1467	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0044	0.0406	0.0404
Treponema pallidum	NADH oxidase	0.0016	0.0002	0.5
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0002	0.0002
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0439	1
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0267	0.3591	0.359
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0044	0.0406	0.0404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Giardia lamblia	GTOR	0.0044	0.0406	1
Trypanosoma brucei	trypanothione reductase	0.0047	0.0439	0.0437
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0126	0.2855
Trypanosoma brucei	Emopamil binding protein, putative	0.0267	0.3591	0.359
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0126	0.2855
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0276	0.678
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.0276	0.0275
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.0276	0.0275
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0044	0.0406	0.9241
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.2747
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Leishmania major	hypothetical protein, conserved	0.0267	0.3591	0.359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0044	0.0406	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.1296	0.8837
Trypanosoma cruzi	Emopamil binding protein, putative	0.0267	0.3591	0.359
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0002	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0044	0.0406	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.1296	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0406	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0044	0.0406	0.0406
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0126	0.0125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0243	0.5967
Brugia malayi	glutathione reductase	0.0047	0.0439	0.0439
Mycobacterium tuberculosis	Probable reductase	0.0107	0.1296	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0146	0.3573
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0406	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.1296	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0276	0.678
Loa Loa (eye worm)	hypothetical protein	0.0715	1	1
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0439	0.0316
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0439	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0126	0.0125
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.0034	0.0032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.015	0.3666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0313	0.7699
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0406	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0183	0.4479
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.007	0.0069
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.1467	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0439	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0002	0.5
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0033	0.0243	0.5514
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.0439	0.2985
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.015	0.3666
Plasmodium falciparum	glutathione reductase	0.0047	0.0439	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0276	0.678
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0002	0.5
Brugia malayi	hypothetical protein	0.0025	0.0126	0.0126
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0126	0.2855
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0267	0.3591	0.359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0113	0.276

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.85 uM	Concentration required for 50% inhibition of growth in human colon adenocarcinoma (SW-480) cell line.	ChEMBL.	12217364
IC50 (functional)	= 4.85 uM	Concentration required for 50% inhibition of growth in human colon adenocarcinoma (SW-480) cell line.	ChEMBL.	12217364
IC50 (functional)	= 5.16 uM	Concentration required for 50% inhibition of growth in mammary gland breast adenocarcinoma (MCF-7) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 5.16 uM	Concentration required for 50% inhibition of growth in mammary gland breast adenocarcinoma (MCF-7) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 5.26 uM	Concentration required for 50% inhibition of growth in normal human embryonic skin fibroblast (Detroit551c) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 5.26 uM	Concentration required for 50% inhibition of growth in normal human embryonic skin fibroblast (Detroit551c) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 6.4 uM	Concentration required for 50% inhibition of growth in human stomach adenocarcinoma (MKN45) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 6.4 uM	Concentration required for 50% inhibition of growth in human stomach adenocarcinoma (MKN45) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 9.53 uM	Concentration required for 50% inhibition of growth in human liver hepatoblastoma (Hep G2) cell line was determined	ChEMBL.	12217364
IC50 (functional)	= 9.53 uM	Concentration required for 50% inhibition of growth in human liver hepatoblastoma (Hep G2) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human lung carcinoma cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human uterine sarcoma (MES-SA) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human multidrug resistance uterine sarcoma (MES-SA/Dx5 ) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human nasopharyngeal carcinoma (TW-039) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in normal human lung fibroblast (WI-38 cell line) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human lung carcinoma cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human uterine sarcoma (MES-SA) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human multidrug resistance uterine sarcoma (MES-SA/Dx5 ) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in human nasopharyngeal carcinoma (TW-039) cell line was determined	ChEMBL.	12217364
IC50 (functional)	> 10 uM	Concentration required for 50% inhibition of growth in normal human lung fibroblast (WI-38 cell line) cell line was determined	ChEMBL.	12217364

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12217364
Mus musculus	ChEMBL23	12217364

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.

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Detailed information for compound 149199