TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.414 | Formula: C19H17FN2O2S
H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1csc(n1)C(c1cccc(c1)F)NC(=O)C
InChi: 1S/C19H17FN2O2S/c1-12(23)21-18(13-6-5-7-14(20)10-13)19-22-16(11-25-19)15-8-3-4-9-17(15)24-2/h3-11,18H,1-2H3,(H,21,23)
InChiKey: FXOLTCPCAUXHLM-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	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.3836	0.3836
Trypanosoma brucei	prostaglandin f synthase	0.0066	0.401	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.1132	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Brugia malayi	intermediate filament protein	0.0026	0.0931	0.0931
Brugia malayi	NADH-dependent xylose reductase	0.0019	0.0398	0.0398
Onchocerca volvulus		0.0066	0.401	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Schistosoma mansoni	jumonji domain containing protein	0.0067	0.4075	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Toxoplasma gondii	exonuclease III APE	0.0018	0.0324	0.007
Schistosoma mansoni	potassium channel beta	0.0019	0.0398	0.0264
Schistosoma mansoni	lamin	0.0026	0.0931	0.1676
Trypanosoma cruzi	aldo-keto reductase	0.0066	0.401	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0066	0.401	0.401
Brugia malayi	jmjC domain containing protein	0.0018	0.0299	0.0299
Schistosoma mansoni	aldo-keto reductase	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0019	0.0398	0.02
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.1768	0.3891
Loa Loa (eye worm)	hypothetical protein	0.0066	0.401	0.401
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.1132	0.2246
Loa Loa (eye worm)	oxidoreductase	0.0066	0.401	0.401
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0324	0.0324
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0019	0.0398	0.0269
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0931	0.1676
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0066	0.401	0.401
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0324	0.0068
Entamoeba histolytica	aldose reductase, putative	0.0066	0.401	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0066	0.401	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0299	0.0299
Echinococcus granulosus	voltage gated potassium channel subunit	0.0019	0.0398	0.0264
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.3836	0.9527
Brugia malayi	jmjC domain containing protein	0.0067	0.4075	0.4075
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0324	0.0324
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1132	0.2246
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0324	0.007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Onchocerca volvulus		0.0066	0.401	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0066	0.401	0.401
Echinococcus granulosus	hypothetical protein	0.0066	0.401	0.9829
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0931	0.0931
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.1132	0.2246
Entamoeba histolytica	aldose reductase, putative	0.0066	0.401	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0066	0.401	1
Schistosoma mansoni	pol-related	0.0066	0.401	0.9829
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0067	0.4075	1
Echinococcus granulosus	lamin dm0	0.0026	0.0931	0.1676
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0019	0.0398	0.02
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Echinococcus granulosus	intermediate filament protein	0.0026	0.0931	0.1676
Echinococcus multilocularis	aldo keto reductase	0.0066	0.401	0.9829
Mycobacterium tuberculosis	Conserved protein	0.0019	0.0398	0.02
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.1768	0.3891
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.3836	0.9367
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1132	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0324	0.031
Echinococcus multilocularis	lamin	0.0026	0.0931	0.1676
Trypanosoma cruzi	aldo/keto reductase, putative	0.0019	0.0398	0.0269
Brugia malayi	hypothetical protein	0.0029	0.1132	0.1132
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.4075	0.4075
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Loa Loa (eye worm)	oxidoreductase	0.0066	0.401	0.401
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Echinococcus multilocularis	aldo keto reductase	0.0066	0.401	0.9829
Echinococcus multilocularis	aldehyde reductase	0.0047	0.2537	0.5929
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0066	0.401	0.401
Brugia malayi	hypothetical protein	0.0019	0.035	0.035
Mycobacterium ulcerans	oxidoreductase	0.0066	0.401	1
Schistosoma mansoni	aldo-keto reductase	0.0066	0.401	0.9829
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0299	0.0299
Echinococcus multilocularis	musashi	0.0026	0.0931	0.1676
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Mycobacterium ulcerans	hypothetical protein	0.0019	0.0398	0.02
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.3836	0.9367
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.3836	0.953
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0299	0.0299
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0019	0.0398	0.02
Plasmodium vivax	aldehyde reductase, putative	0.0019	0.0398	0.1196
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0066	0.401	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0324	0.031
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0019	0.0398	0.1196
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0066	0.401	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0324	0.007
Echinococcus granulosus	aldehyde reductase	0.0047	0.2537	0.5929
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0067	0.4075	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0066	0.401	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0066	0.401	1
Echinococcus granulosus	aldo keto reductase	0.0066	0.401	0.9829
Brugia malayi	jmjC domain containing protein	0.0067	0.4075	0.4075
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0398	0.02
Onchocerca volvulus		0.0026	0.0931	0.1476
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.3836	0.953
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0324	0.007
Onchocerca volvulus		0.0066	0.401	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0019	0.0398	0.02
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0019	0.0398	0.02
Mycobacterium tuberculosis	Probable oxidoreductase	0.0066	0.401	1
Loa Loa (eye worm)	oxidoreductase	0.0066	0.401	0.401
Echinococcus granulosus	aldo keto reductase	0.0066	0.401	0.9829
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0019	0.0398	0.02
Echinococcus granulosus	lysine specific demethylase 5A	0.0067	0.4075	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0019	0.0398	0.0398
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0019	0.0398	0.0264
Brugia malayi	jmjC domain containing protein	0.0018	0.0299	0.0299
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0067	0.4075	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0324	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0066	0.401	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0299	0.0299
Echinococcus granulosus	aldo keto reductase	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0931	0.0931
Echinococcus multilocularis	aldo keto reductase	0.0066	0.401	0.9829
Schistosoma mansoni	ap endonuclease	0.0018	0.0324	0.0068
Giardia lamblia	Aldose reductase	0.0066	0.401	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0019	0.0398	0.0264
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1132	0.2246
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Plasmodium falciparum	aldo-keto reductase, putative	0.0019	0.0398	0.1196
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0066	0.401	1
Schistosoma mansoni	lamin	0.0026	0.0931	0.1676
Loa Loa (eye worm)	oxidoreductase	0.0066	0.401	0.401
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0931	0.0931
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.3836	0.9367
Echinococcus multilocularis	lamin dm0	0.0026	0.0931	0.1676
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0066	0.401	1
Toxoplasma gondii	aldo-keto reductase	0.0019	0.0398	0.0269
Onchocerca volvulus		0.0066	0.401	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0299	0.0299
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.3836	0.953
Leishmania major	aldo-keto reductase-like protein	0.0066	0.401	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0299	0.0299
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.3836	0.3836
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1132	0.1132
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Plasmodium falciparum	aldehyde reductase, putative	0.0019	0.0398	0.1196
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Leishmania major	hypothetical protein, conserved	0.0029	0.1132	0.2246
Onchocerca volvulus		0.0026	0.0931	0.1476
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0931	0.0931
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0324	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0324	0.007
Echinococcus multilocularis	aldo keto reductase	0.0066	0.401	0.9829
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0067	0.4075	1
Trypanosoma brucei	aldo/keto reductase, putative	0.0019	0.0398	0.0269
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0019	0.0398	0.0269
Schistosoma mansoni	ap endonuclease	0.0018	0.0324	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0895	0.0895
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo/keto reductase, putative	0.0066	0.401	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0066	0.401	0.9829
Entamoeba histolytica	aldose reductase, putative	0.0066	0.401	1
Echinococcus granulosus	lamin	0.0026	0.0931	0.1676
Echinococcus multilocularis	lysine specific demethylase 5A	0.0067	0.4075	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0066	0.401	0.9829
Trichomonas vaginalis	aldo-keto reductase, putative	0.0066	0.401	1
Onchocerca volvulus		0.0066	0.401	1
Mycobacterium leprae	Conserved hypothetical protein	0.0047	0.2537	0.5922
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.3836	0.953
Toxoplasma gondii	aldose reductase, putative	0.0066	0.401	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0299	0.0299
Leishmania major	prostaglandin f synthase, putative	0.0066	0.401	1
Onchocerca volvulus		0.0066	0.401	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0299	0.0299
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0019	0.0398	0.0398
Loa Loa (eye worm)	oxidoreductase	0.0066	0.401	0.401
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0324	0.0068
Giardia lamblia	Aldose reductase	0.0066	0.401	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0019	0.0398	0.0269
Trichomonas vaginalis	aldo/keto reductase, putative	0.0066	0.401	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1132	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference

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: CHEMBL1895830

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 1581910