TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.47 | Formula: C19H24N2O3S
H donors: 2 H acceptors: 2 LogP: 5.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1sc(cc1NC(=O)Nc1ccc(c(c1)C)C)C(C)(C)C
InChi: 1S/C19H24N2O3S/c1-11-7-8-13(9-12(11)2)20-18(23)21-14-10-15(19(3,4)5)25-16(14)17(22)24-6/h7-10H,1-6H3,(H2,20,21,23)
InChiKey: HQSYGAHDGYLCMH-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	Raf-1 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus granulosus	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Brugia malayi	Raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma japonicum	ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus multilocularis	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459

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
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1401	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0462	0.2985	0.4506
Echinococcus granulosus	protein kinase C gamma type	0.0462	0.2985	0.4506
Brugia malayi	Protein kinase domain containing protein	0.0462	0.2985	0.2985
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0462	0.2985	0.2985
Schistosoma mansoni	serine/threonine protein kinase	0.0462	0.2985	0.4506
Leishmania major	serine/threonine-protein kinase a, putative	0.0063	0.0006	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0462	0.2985	0.4506
Echinococcus granulosus	Glutaredoxin protein 5	0.0886	0.6152	0.9288
Echinococcus granulosus	serine/threonine protein kinase	0.0949	0.6624	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1348	0.9603	0.9603
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0471	0.3053	0.4608
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0462	0.2985	0.4506
Trypanosoma cruzi	Protein kinase B	0.0949	0.6624	1
Schistosoma mansoni	serine/threonine protein kinase	0.0471	0.3053	0.4608
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0896	0.6227	0.94
Brugia malayi	Protein kinase domain containing protein	0.0462	0.2985	0.2985
Entamoeba histolytica	protein kinase, putative	0.0462	0.2985	0.298
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0462	0.2985	0.4506
Echinococcus granulosus	protein kinase c iota type	0.0471	0.3053	0.4608
Loa Loa (eye worm)	hypothetical protein	0.0462	0.2985	0.2985
Giardia lamblia	Kinase, AGC PKA	0.0896	0.6227	0.5
Echinococcus granulosus	NDR protein kinase	0.0462	0.2985	0.4506
Echinococcus granulosus	serine threonine protein kinase nrc	0.0896	0.6227	0.94
Echinococcus multilocularis	protein kinase c iota type	0.0471	0.3053	0.4608
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0886	0.6152	0.9288
Brugia malayi	p70 ribosomal S6 kinase beta	0.1348	0.9603	0.9603
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0949	0.6624	0.6622
Echinococcus granulosus	nervana 2	0.0886	0.6152	0.9288
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Echinococcus multilocularis	nervana 2	0.0886	0.6152	0.9288
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0462	0.2985	0.4506
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0063	0.0006	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.0949	0.6624	1
Toxoplasma gondii	AGC kinase	0.1348	0.9603	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0462	0.2985	0.2985
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0063	0.0006	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0471	0.3053	0.4608
Onchocerca volvulus		0.0062	0	0.5
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0462	0.2985	0.4506
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0471	0.3053	0.3053
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.0642	0.0642
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.1488	0.2247
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Schistosoma mansoni	atypical protein kinase C	0.0471	0.3053	0.4608
Schistosoma mansoni	serine/threonine kinase	0.0462	0.2985	0.4506
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0462	0.2985	0.4506
Entamoeba histolytica	protein kinase, putative	0.1401	1	1
Entamoeba histolytica	protein kinase, putative	0.1348	0.9603	0.9602
Entamoeba histolytica	protein kinase, putative	0.1401	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0896	0.6227	0.94
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Brugia malayi	Hr1 repeat family protein	0.0462	0.2985	0.2985
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0949	0.6624	1
Entamoeba histolytica	protein kinase 2, putative	0.0896	0.6227	0.6224
Trichomonas vaginalis	AGC family protein kinase	0.0462	0.2985	0.298
Schistosoma mansoni	serine/threonine-protein kinase	0.0949	0.6624	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0886	0.6152	0.9288
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0462	0.2985	0.2985
Echinococcus multilocularis	rac serine:threonine kinase	0.0949	0.6624	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0462	0.2985	0.4506
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.1488	0.2247
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Echinococcus granulosus	nervana 2	0.0886	0.6152	0.9288
Leishmania major	protein kinase, putative	0.0063	0.0006	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0462	0.2985	0.298
Trichomonas vaginalis	AGC family protein kinase	0.0515	0.3382	0.3378
Schistosoma mansoni	serine/threonine protein kinase	0.0471	0.3053	0.4608
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.1488	0.2247
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0462	0.2985	0.2985
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0949	0.6624	0.6622
Echinococcus granulosus	serine:threonine protein kinase N2	0.0462	0.2985	0.4506
Echinococcus multilocularis	nervana 2	0.0886	0.6152	0.9288
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0896	0.6227	0.9399
Schistosoma mansoni	serine/threonine protein kinase	0.0462	0.2985	0.4506
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0462	0.2985	0.2985
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0462	0.2985	0.4506
Echinococcus multilocularis	protein kinase c epsilon type	0.0471	0.3053	0.4608
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0896	0.6227	1
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Leishmania major	folate/biopterin transporter, putative	0.0063	0.0006	0.5
Brugia malayi	Raf kinase	0.0253	0.142	0.142
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0886	0.6152	0.9288
Brugia malayi	protein kinase C II.	0.0471	0.3053	0.3053
Trichomonas vaginalis	AGC family protein kinase	0.1401	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1401	1	1
Echinococcus multilocularis	serine threonine protein kinase	0.0462	0.2985	0.4506
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0896	0.6227	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0471	0.3053	0.4608
Leishmania major	protein kinase, putative	0.0063	0.0006	0.5
Loa Loa (eye worm)	raf kinase	0.026	0.1479	0.1479
Trichomonas vaginalis	AGC family protein kinase	0.0462	0.2985	0.298
Schistosoma mansoni	serine/threonine protein kinase	0.0471	0.3053	0.4608
Schistosoma mansoni	serine/threonine protein kinase	0.0462	0.2985	0.4506
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0462	0.2985	0.4506
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0452	0.291	0.2906

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 uM	Inhibitory concentration against raf kinase.	ChEMBL.	11591521
IC50 (binding)	= 15 uM	Inhibitory concentration against raf kinase.	ChEMBL.	11591521

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.

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Detailed information for compound 154771