TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.406 | Formula: C20H16F3NO3S
H donors: 0 H acceptors: 2 LogP: 6.38 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1sc(c(n1)c1cccc(c1)c1ccccc1OC(F)(F)F)C
InChi: 1S/C20H16F3NO3S/c1-3-26-19(25)18-24-17(12(2)28-18)14-8-6-7-13(11-14)15-9-4-5-10-16(15)27-20(21,22)23/h4-11H,3H2,1-2H3
InChiKey: ALDHOZSWMAOQGQ-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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0075	0.1547	0.1436
Echinococcus multilocularis	transcription factor Dp 1	0.0044	0.0712	0.059
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0023	0.0172	0.0043
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0117	0.2641	0.6681
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0075	0.1547	0.1436
Loa Loa (eye worm)	hypothetical protein	0.0396	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0075	0.1547	0.3914
Trypanosoma brucei	Vacuolar proton pump subunit B, putative	0.0038	0.0563	0.3369
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0023	0.0172	0.0043
Schistosoma mansoni	coup transcription factor	0.0023	0.0172	0.0434
Plasmodium vivax	vacuolar ATP synthase subunit b, putative	0.0038	0.0563	1
Mycobacterium tuberculosis	Probable ATP synthase alpha chain AtpA	0.0038	0.0556	1
Schistosoma mansoni	thyroid hormone receptor	0.0166	0.3953	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0024	0.0197	0.1596
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Brugia malayi	polk-prov protein	0.0035	0.0498	0.0374
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0498	0.2934
Brugia malayi	Steroid receptor seven-up type 2	0.0023	0.0172	0.0043
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0023	0.0172	0.0434
Trypanosoma cruzi	V-type proton ATPase subunit B, putative	0.0038	0.0563	0.3056
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0023	0.0172	0.0043
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0023	0.0172	0.0043
Echinococcus granulosus	FTZ F1 alpha	0.0023	0.0172	0.0043
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.1547	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0172	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0023	0.0172	0.0043
Mycobacterium tuberculosis	Probable ATP synthase beta chain AtpD	0.0038	0.0556	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0023	0.0172	0.0043
Entamoeba histolytica	hypothetical protein	0.0027	0.0267	0.097
Plasmodium vivax	ATP synthase alpha chain, putative	0.0038	0.0556	0.9833
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0075	0.1547	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0117	0.2641	0.2545
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0023	0.0172	0.0043
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0047	0.0798	0.4497
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit alpha	0.0038	0.0556	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.06	0.3619
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0498	0.0374
Toxoplasma gondii	vacuolar ATP synthase subunit b, putative	0.0038	0.0563	0.2131
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0024	0.0197	0.048
Plasmodium falciparum	V-type proton ATPase subunit B	0.0038	0.0563	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0143	0.3346	0.3259
Echinococcus multilocularis	ATP synthase subunit alpha, mitochondrial	0.0038	0.0556	0.0432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0023	0.0172	0.0043
Brugia malayi	vacuolar ATP synthase subunit B	0.0038	0.0563	0.0439
Brugia malayi	ecdysteroid receptor	0.0023	0.0172	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0023	0.0172	0.0043
Loa Loa (eye worm)	steroid hormone receptor	0.0023	0.0172	0.0043
Toxoplasma gondii	melibiase subfamily protein	0.0117	0.2641	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.0197	0.0909
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.0798	0.4715
Echinococcus granulosus	vacuolar ATP synthase subunit b	0.0038	0.0563	0.0439
Trichomonas vaginalis	ATP synthase, putative	0.0038	0.0563	0.2915
Echinococcus multilocularis	vacuolar ATP synthase subunit b	0.0038	0.0563	0.0439
Trypanosoma brucei	DNA polymerase IV, putative	0.0047	0.0798	0.4953
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0117	0.2641	0.6681
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0075	0.1547	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0172	0.0043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Echinococcus multilocularis	ATPase, H+ transporting, lysosomal accessory	0.0396	1	1
Mycobacterium ulcerans	F0F1 ATP synthase subunit alpha	0.0038	0.0556	0.6373
Brugia malayi	steroid hormone receptor	0.0023	0.0172	0.0043
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0095	0.2062	0.1958
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0075	0.1547	0.1436
Entamoeba histolytica	V-type ATPase, B subunit, putative	0.0038	0.0563	0.3056
Trichomonas vaginalis	ATP synthase alpha subunit mitochondrial, putative	0.0038	0.0563	0.2915
Leishmania major	ATPase alpha subunit	0.0031	0.038	0.1767
Leishmania major	DNA polymerase kappa, putative	0.0024	0.0197	0.048
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0027	0.0267	0.3173
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0023	0.0172	0.0043
Leishmania major	ATPase alpha subunit	0.0031	0.038	0.1767
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0023	0.0172	0.0043
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0027	0.0267	0.2056
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0023	0.0172	0.0434
Schistosoma mansoni	ap endonuclease	0.0021	0.0129	0.0327
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0172	0.0043
Brugia malayi	ATP synthase alpha chain, mitochondrial precursor, putative	0.0038	0.0556	0.0432
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0023	0.0172	0.0043
Echinococcus granulosus	transcription factor Dp 1	0.0044	0.0712	0.059
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0023	0.0172	0.0434
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0023	0.0172	0.0434
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0027	0.0267	0.1011
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0027	0.0267	0.3173
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0172	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2062	0.1958
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0031	0.038	0.2138
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.0798	0.4715
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0117	0.2641	0.6681
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0023	0.0172	0.0043
Treponema pallidum	V-type ATP synthase subunit B	0.0038	0.0563	1
Mycobacterium ulcerans	DNA polymerase IV	0.0047	0.0798	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0023	0.0172	0.0043
Brugia malayi	Melibiase family protein	0.0078	0.1616	0.1506
Echinococcus granulosus	ATP synthase subunit alpha mitochondrial	0.0038	0.0556	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1616	0.1506
Treponema pallidum	V-type ATP synthase subunit B	0.0038	0.0563	1
Schistosoma mansoni	ATP synthase alpha subunit mitochondrial	0.0038	0.0556	0.1405
Mycobacterium leprae	PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA	0.0038	0.0556	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0023	0.0172	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0172	0.0043
Onchocerca volvulus		0.0095	0.2062	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.0172	0.0434
Trypanosoma brucei	unspecified product	0.0039	0.06	0.3619
Echinococcus multilocularis	FTZ F1 alpha	0.0023	0.0172	0.0043
Schistosoma mansoni	ap endonuclease	0.0021	0.0129	0.0327
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0023	0.0172	0.0043
Chlamydia trachomatis	V-type ATP synthase subunit B	0.0038	0.0563	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0027	0.0267	0.1011
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0023	0.0172	0.0043
Schistosoma mansoni	RAR-like nuclear receptor	0.0023	0.0172	0.0434
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0117	0.2641	0.2545
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0023	0.0172	0.0043
Leishmania major	vacuolar ATP synthase subunit b, putative	0.0038	0.0563	0.3056
Toxoplasma gondii	exonuclease III APE	0.0021	0.0129	0.049
Mycobacterium ulcerans	DNA polymerase IV	0.0047	0.0798	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0172	0.0043
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0172	0.0434
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0027	0.0267	0.2056
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0172	0.0043
Echinococcus granulosus	L aminoadipate semialdehyde	0.0095	0.2062	0.1958
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.1547	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Loa Loa (eye worm)	vacuolar ATP synthase subunit B	0.0038	0.0563	0.0439
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0023	0.0172	0.0434
Trichomonas vaginalis	DNA polymerase eta, putative	0.0047	0.0798	0.4497
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0498	0.2934
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.1547	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0172	0.0043
Mycobacterium leprae	PROBABLE ATP SYNTHASE BETA CHAIN ATPD	0.0038	0.0556	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0172	0.0043
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.0798	0.4715
Schistosoma mansoni	hypothetical protein	0.0143	0.3346	0.8464
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0117	0.2641	0.2545
Trypanosoma brucei	DNA polymerase IV, putative	0.0047	0.0798	0.4953
Plasmodium falciparum	ATP synthase F1, alpha subunit	0.0038	0.0556	0.9833
Trypanosoma cruzi	Vacuolar proton pump subunit B, putative	0.0038	0.0563	0.3056
Echinococcus granulosus	ecdysone induced protein 78C	0.0023	0.0172	0.0043
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0075	0.1547	0.1436
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0027	0.0267	0.3173
Trypanosoma brucei	hypothetical protein, conserved	0.0027	0.0267	0.1377
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0078	0.1616	0.4088
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.0798	0.4715
Brugia malayi	nuclear hormone receptor	0.0023	0.0172	0.0043
Giardia lamblia	DINP protein human, muc B family	0.0024	0.0197	0.157
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0172	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0023	0.0172	0.0043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Schistosoma mansoni	retinoic acid receptor RXR	0.0023	0.0172	0.0434
Echinococcus granulosus	ATPase H transporting lysosomal accessory	0.0396	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0023	0.0172	0.0043
Giardia lamblia	Vacuolar ATP synthase subunit B	0.0038	0.0563	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0129	0.0451
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0023	0.0172	0.0043
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0117	0.2641	0.6681
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.0172	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0023	0.0172	0.0043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Schistosoma mansoni	thyroid hormone receptor	0.0166	0.3953	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0166	0.3953	0.3874
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0143	0.3346	0.3259
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0023	0.0172	0.0434
Echinococcus granulosus	dna polymerase kappa	0.0047	0.0798	0.0677
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0023	0.0172	0.0043
Onchocerca volvulus	ATP synthase subunit alpha, mitochondrial homolog	0.0038	0.0556	0.2031
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0172	0.0043
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0078	0.1616	1
Echinococcus multilocularis	dna polymerase kappa	0.0047	0.0798	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0172	0.0043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.0798	0.4953
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0031	0.038	0.2138
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0095	0.2062	0.1958
Schistosoma mansoni	ATP synthase subunit beta vacuolar	0.0038	0.0563	0.1424
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0027	0.0267	0.3226
Leishmania major	phosphopantetheinyl transferase-like protein	0.0027	0.0267	0.097
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0095	0.2062	0.5216
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0023	0.0172	0.0043
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0023	0.0172	0.0043
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0078	0.1616	0.4088
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0027	0.0267	0.3226

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 8 %	Blockade of human Nav1.7 at 1 uM by voltage ion probe reader based FRET assay	ChEMBL.	20709552

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: CHEMBL1223625

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 1172824