TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.335 | Formula: C12H17F3N2O3S
H donors: 3 H acceptors: 3 LogP: 1.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(c1ccc(cc1)NS(=O)(=O)C(F)(F)F)CNC(C)C
InChi: 1S/C12H17F3N2O3S/c1-8(2)16-7-11(18)9-3-5-10(6-4-9)17-21(19,20)12(13,14)15/h3-6,8,11,16-18H,7H2,1-2H3
InChiKey: BUQJZNBBZBIIFO-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
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0086	0.0457	0.0641
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.012	0.0799	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0114	0.0739	0.9155
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0114	0.0739	0.9155
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0091	0.0504	0.5804
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.012	0.0799	0.101
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0182	0.1204
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0295	0.0401
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.02	0.1589	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.012	0.0799	0.1248
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0094	0.0538	0.0784
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.02	0.1589	0.1482
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0086	0.046	0.0339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0307	0.2984
Entamoeba histolytica	hypothetical protein	0.0094	0.0542	0.6345
Loa Loa (eye worm)	phosphatidylinositol 3	0.018	0.1392	0.2344
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.012	0.0799	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0538	0.0831
Schistosoma mansoni	hypothetical protein	0.0081	0.0411	0.221
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Toxoplasma gondii	peptidase family M13 protein	0.0094	0.0538	0.7366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0307	0.2984
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0126	0.0051
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0799	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.012	0.0799	0.2245
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0091	0.0504	0.5804
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0052	0.0126	0.0406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0111	0.0708	0.0701
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.0739	0.2055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.0739	0.2055
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.008	0.0399	0.0277
Brugia malayi	Peptidase family M13 containing protein	0.0094	0.0538	0.0784
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.012	0.0799	1
Entamoeba histolytica	protein kinase rad3, putative	0.0052	0.0126	0.0406
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0126	0.0051
Brugia malayi	Angiotensin-converting enzyme family protein	0.0617	0.5717	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0295	0.0401
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0094	0.0538	0.3048
Mycobacterium ulcerans	zinc metalloprotease	0.0094	0.0538	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0084	0.0437	0.4847
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.02	0.1589	0.1482
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.008	0.0399	0.0538
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.012	0.0799	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0708	0.8708
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0538	0.0831
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0091	0.0504	0.2827
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0091	0.0504	0.1303
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7096
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0504	0.5804
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0114	0.0739	0.9155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.0329	0.331
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0052	0.0126	0.0323
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0091	0.0504	0.0384
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0067	0.0272	0.2495
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.006	0.0202	0.1498
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7096
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0091	0.0504	0.0384
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0052	0.0126	0.0091
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0086	0.046	0.0339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0799	1
Mycobacterium leprae	probable zinc metalloprotease	0.0094	0.0538	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0504	0.5804
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0111	0.0708	0.8714
Loa Loa (eye worm)	hypothetical protein	0.008	0.0399	0.0586
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.012	0.0799	0.101
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0049	0.0097	0.0135
Trypanosoma cruzi	hypothetical protein, conserved	0.0365	0.3222	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0126	0.0406
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0109	0.0685	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.012	0.0799	0.2245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0307	0.2984
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0069	0.0295	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0126	0.0102
Brugia malayi	SH2 domain containing protein	0.0338	0.2957	0.509
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7096
Entamoeba histolytica	hypothetical protein	0.0052	0.0126	0.0406
Loa Loa (eye worm)	phosphatidylinositol 3	0.012	0.0799	0.1293
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0617	0.5717	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0052	0.0126	0.0406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7096
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0058	0.0182	0.1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.2957	0.5115
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.0542	0.6345
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0114	0.0739	0.1143
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0094	0.0538	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0385	0.4108
Echinococcus multilocularis	expressed conserved protein	0.0081	0.0411	0.0289
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7091
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0295	0.0401
Echinococcus granulosus	endothelin converting enzyme 1	0.0094	0.0538	0.0417
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0708	0.8708
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0102	0.0618	0.7422
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0064	0.024	0.3006
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.042	0.4602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0102	0.0618	0.7422
Leishmania major	hypothetical protein, conserved	0.0385	0.3418	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0538	0.0831
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.012	0.0799	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0091	0.0504	0.0772
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7091
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0504	0.0725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0708	0.8708
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0095	0.0544	0.6366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0595	0.7091
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0052	0.0126	0.0091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0504	0.5804
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0052	0.0126	0.0323
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.012	0.0799	0.4773
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0295	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0182	0.0201
Echinococcus multilocularis	endothelin converting enzyme 1	0.0094	0.0538	0.0417
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1049	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0084	0.0437	0.4847
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0708	0.8708
Echinococcus granulosus	expressed conserved protein	0.0081	0.0411	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0799	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0126	0.0406
Trypanosoma cruzi	target of rapamycin kinase 3	0.0111	0.0708	0.1956
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0685	0.8382
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0069	0.0295	0.0401
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.008	0.0399	0.0277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0504	0.5804
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0708	0.8708
Onchocerca volvulus		0.0047	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	0.0739	0.9155
Giardia lamblia	GTOR	0.012	0.0799	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0091	0.0504	0.1303
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0126	0.0406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0504	0.5804
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0311	0.043
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.012	0.0799	0.0682

Activities

Activity type	Activity value	Assay description	Source	Reference
pka (ADMET)	= 3.65	Acidity of the compound determined sphectrometrically	ChEMBL.	7310804

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

No external resources registered for this compound

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 31442