TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.42 | Formula: C20H17NOS
H donors: 0 H acceptors: 1 LogP: 4.98 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)N1C(=O)CSC1c1cccc2c1cccc2
InChi: 1S/C20H17NOS/c1-14-9-11-16(12-10-14)21-19(22)13-23-20(21)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,20H,13H2,1H3
InChiKey: FMQFXEZNVQTWAV-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
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.008	0.0111	0.012
Schistosoma mansoni	phosphoglycerate mutase	0.008	0.0111	0.007
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.4636	0.983	0.9829
Mycobacterium leprae	probable isochorismate synthase EntC	0.008	0.0111	0.5
Trypanosoma cruzi	cdc2-related kinase 1	0.005	0.0049	0.0008
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.4716	1	1
Giardia lamblia	Hypothetical protein	0.2783	0.5878	1
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Mycobacterium tuberculosis	Conserved protein	0.008	0.0111	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.008	0.0111	1
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0111	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Loa Loa (eye worm)	phosphoglycerate mutase	0.008	0.0111	0.0111
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.008	0.0111	0.5
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.008	0.0111	0.5
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0187	0.034	0.03
Brugia malayi	phosphoglycerate mutase family protein	0.008	0.0111	0.0657
Toxoplasma gondii	phosphoglycerate mutase	0.008	0.0111	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.005	0.0049	0.0049
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.008	0.0111	0.007
Plasmodium vivax	phosphoglycerate mutase, putative	0.008	0.0111	1
Giardia lamblia	Kinase, CMGC CDK	0.005	0.0049	0.0013
Trichomonas vaginalis	cyclins, putative	0.0047	0.0042	0.3117
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0042	0.0042
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2783	0.5878	1
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Leishmania major	hypothetical protein, conserved	0.008	0.0111	0.007
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.005	0.0049	0.0008
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.005	0.0049	0.0008
Onchocerca volvulus	Protein UBASH3A homolog	0.008	0.0111	0.007
Trichomonas vaginalis	cyclin B, putative	0.0047	0.0042	0.3117
Brugia malayi	cell division control protein 2 homolog	0.005	0.0049	0.0073
Brugia malayi	UBASH3A protein homolog	0.008	0.0111	0.0657
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4716	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0049	0.3878
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2012	0.4234	0.4209
Schistosoma mansoni	serine/threonine protein kinase	0.0545	0.1105	0.1067
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.0111	1
Plasmodium falciparum	phosphoglucomutase-2	0.008	0.0111	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0049	0.3878
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.4636	0.983	0.9829
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0187	0.034	0.03
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2783	0.5878	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0049	0.0008
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.008	0.0111	0.007
Schistosoma mansoni	6-phosphofructokinase	0.4716	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.0111	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.008	0.0111	1
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.008	0.0111	1
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Mycobacterium tuberculosis	Conserved protein	0.008	0.0111	0.5
Leishmania major	hypothetical protein, conserved	0.008	0.0111	0.007
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.008	0.0111	0.007
Trypanosoma cruzi	cdc2-related kinase 1	0.005	0.0049	0.0008
Echinococcus multilocularis	cyclin dependent kinase 1	0.005	0.0049	0.0008
Trypanosoma cruzi	cdc2-related kinase 3	0.005	0.0049	0.0008
Trypanosoma brucei	wee1-like protein kinase	0.0187	0.034	0.03
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.008	0.0111	0.5
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.008	0.0111	0.007
Trichomonas vaginalis	cyclins, putative	0.0047	0.0042	0.3117
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.008	0.0111	0.5
Entamoeba histolytica	cell division protein kinase 2, putative	0.005	0.0049	0.0013
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0187	0.034	0.03
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2012	0.4234	0.4209
Echinococcus granulosus	phosphoglycerate mutase	0.008	0.0111	0.007
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.008	0.0111	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.008	0.0111	0.007
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.008	0.0111	0.5
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0111	0.5
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.008	0.0111	0.5
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Onchocerca volvulus		0.4716	1	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.2703	0.5708	0.5708
Toxoplasma gondii	phosphoglycerate mutase family protein	0.008	0.0111	1
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.008	0.0111	0.0111
Trichomonas vaginalis	cyclin A, putative	0.0047	0.0042	0.3117
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0187	0.034	0.03
Trichomonas vaginalis	cyclin B, putative	0.0047	0.0042	0.3117
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.008	0.0111	0.007
Trichomonas vaginalis	cyclin B, putative	0.0047	0.0042	0.3117
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Mycobacterium tuberculosis	Conserved hypothetical protein	0.008	0.0111	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0049	0.0008
Echinococcus granulosus	cyclin dependent kinase 1	0.005	0.0049	0.0008
Trypanosoma brucei	glycerolphosphate mutase, putative	0.008	0.0111	0.007
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.008	0.0111	0.007
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.008	0.0111	0.007
Onchocerca volvulus	Protein UBASH3A homolog	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.008	0.0111	0.0111
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Giardia lamblia	Kinase, CMGC CDK	0.005	0.0049	0.0013
Brugia malayi	Protein kinase domain containing protein	0.0545	0.1105	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0545	0.1105	0.1105
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.008	0.0111	0.007
Echinococcus multilocularis	cyclin dependent kinase 1	0.005	0.0049	0.0008
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.008	0.0111	0.0111
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2012	0.4234	0.4209
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.008	0.0111	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.008	0.0111	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.4636	0.983	0.9829
Echinococcus granulosus	cyclin dependent kinase 5	0.005	0.0049	0.0008
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.008	0.0111	0.007
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.008	0.0111	0.012
Onchocerca volvulus		0.008	0.0111	0.007
Trichomonas vaginalis	cyclins, putative	0.0047	0.0042	0.3117
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4636	0.983	0.9829
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.008	0.0111	1
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.008	0.0111	0.012
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4716	1	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.2012	0.4234	0.4209
Loa Loa (eye worm)	hypothetical protein	0.4716	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Brugia malayi	Protein kinase domain containing protein	0.005	0.0049	0.0073
Echinococcus granulosus	phosphoglycerate mutase	0.008	0.0111	0.007
Leishmania major	glycerolphosphate mutase, putative	0.008	0.0111	0.007
Entamoeba histolytica	cell division protein kinase 2, putative	0.005	0.0049	0.0013
Onchocerca volvulus		0.008	0.0111	0.007
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0049	0.0049
Schistosoma mansoni	phosphoglycerate mutase	0.008	0.0111	0.007
Mycobacterium leprae	Possible phosphoglycerate mutase	0.008	0.0111	0.5
Trichomonas vaginalis	cyclin B, putative	0.0047	0.0042	0.3117
Mycobacterium ulcerans	hypothetical protein	0.2783	0.5878	1
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.008	0.0111	0.007
Toxoplasma gondii	phosphoglycerate mutase family protein	0.008	0.0111	1
Giardia lamblia	Hypothetical protein	0.2783	0.5878	1
Trypanosoma cruzi	cdc2-related kinase 3	0.005	0.0049	0.0008
Leishmania major	phosphoglycerate mutase protein, putative	0.008	0.0111	0.007
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.008	0.0111	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0042	0.0042
Brugia malayi	phosphoglycerate mutase family protein	0.008	0.0111	0.0657
Trypanosoma brucei	phosphoglycerate mutase, putative	0.008	0.0111	0.007
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0111	0.5
Echinococcus granulosus	cyclin dependent kinase	0.005	0.0049	0.0008
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.008	0.0111	0.007
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.008	0.0111	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0049	0.3878
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.008	0.0111	0.5
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.008	0.0111	0.5
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.005	0.0049	0.0008
Plasmodium falciparum	phosphoglycerate mutase, putative	0.008	0.0111	1
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.008	0.0111	0.5
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Plasmodium vivax	phosphoglucomutase-2, putative	0.008	0.0111	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.008	0.0111	0.007
Leishmania major	hypothetical protein, conserved	0.008	0.0111	0.007
Treponema pallidum	phosphoglyceromutase	0.008	0.0111	0.5
Trypanosoma brucei	cdc2-related kinase 1	0.005	0.0049	0.0008
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.008	0.0111	0.007
Onchocerca volvulus		0.008	0.0111	0.007
Echinococcus granulosus	phosphoglycerate mutase	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0042	0.0042
Echinococcus multilocularis	phosphoglycerate mutase	0.008	0.0111	0.007
Loa Loa (eye worm)	hypothetical protein	0.008	0.0111	0.0111
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.008	0.0111	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.008	0.0111	0.007
Onchocerca volvulus	Protein UBASH3A homolog	0.008	0.0111	0.007
Schistosoma mansoni	hypothetical protein	0.008	0.0111	0.007
Leishmania major	phosphoglycerate mutase, putative	0.008	0.0111	0.007
Onchocerca volvulus	Protein UBASH3A homolog	0.008	0.0111	0.007
Echinococcus granulosus	phosphoglycerate mutase	0.008	0.0111	0.007
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.008	0.0111	0.007
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4716	1	1
Loa Loa (eye worm)	hypothetical protein	0.4636	0.983	0.983
Leishmania major	hypothetical protein, unknown function	0.008	0.0111	0.007
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4716	1	1
Leishmania major	phosphoglycerate mutase family member 5, putative	0.008	0.0111	0.007
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0187	0.034	0.03
Echinococcus multilocularis	cyclin dependent kinase 5	0.005	0.0049	0.0008
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.008	0.0111	0.007
Trypanosoma brucei	cdc2-related kinase 3	0.005	0.0049	0.0008
Echinococcus granulosus	phosphoglycerate mutase	0.008	0.0111	0.007
Trichomonas vaginalis	cyclins, putative	0.0047	0.0042	0.3117
Echinococcus multilocularis	cyclin dependent kinase	0.005	0.0049	0.0008

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.25 uM	Cytotoxicity against human estrogen receptor negative SKBR3 cells after 72 hrs by MTT assay	ChEMBL.	23860590

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23860590

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: CHEMBL2414216

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 1771740