TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.471 | Formula: C22H18F3N5O2S
H donors: 1 H acceptors: 4 LogP: 4.7 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1sc2c(n1)c(ccc2)Oc1ncnc(c1N(C)C)c1ccc(cc1)C(F)(F)F
InChi: 1S/C22H18F3N5O2S/c1-12(31)28-21-29-18-15(5-4-6-16(18)33-21)32-20-19(30(2)3)17(26-11-27-20)13-7-9-14(10-8-13)22(23,24)25/h4-11H,1-3H3,(H,28,29,31)
InChiKey: RFMVVZUGLVHMPC-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
Rattus norvegicus	Vanilloid receptor	Starlite/ChEMBL	References

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
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0077	0.0285	0.1285
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0072	0.0323
Mycobacterium leprae	N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase)	0.0047	0.0074	0.0074
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.0285	0.073
Schistosoma mansoni	hypothetical protein	0.0174	0.0986	0.825
Schistosoma mansoni	hypothetical protein	0.011	0.0525	0.4396
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0066
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.004	0.0026	0.0116
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0066
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0057	0.0141	1
Entamoeba histolytica	hypothetical protein	0.011	0.0525	1
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0047	0.0074	0.0333
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0201	0.1682
Brugia malayi	hypothetical protein	0.011	0.0525	0.1344
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0099	0.0828
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0072	0.0599
Echinococcus multilocularis	FTZ F1 alpha	0.0077	0.0285	0.1285
Brugia malayi	Steroid receptor seven-up type 2	0.0077	0.0285	0.073
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0077	0.0285	0.073
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0077	0.0285	0.2387
Entamoeba histolytica	hypothetical protein	0.011	0.0525	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.0285	0.1285
Onchocerca volvulus		0.0051	0.0099	0.3467
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0201	0.0514
Toxoplasma gondii	exonuclease III APE	0.0057	0.0141	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0077	0.0285	0.073
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0047	0.0074	0.0077
Brugia malayi	hypothetical protein	0.004	0.0026	0.0066
Brugia malayi	follicle stimulating hormone receptor	0.0237	0.1438	0.3679
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0057	0.0141	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0057	0.0141	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0057	0.0141	0.0361
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0057	0.0141	0.1488
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0077	0.0285	0.073
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.1426	0.1476
Schistosoma mansoni	thyroid hormone receptor	0.0203	0.1195	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0047	0.0074	0.3102
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0099	0.0253
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.1382	0.9661	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.0285	0.073
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0072	0.0323
Brugia malayi	nuclear hormone receptor	0.0077	0.0285	0.073
Brugia malayi	hypothetical protein	0.004	0.0026	0.0066
Brugia malayi	photoreceptor-specific nuclear receptor	0.0077	0.0285	0.073
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.0285	0.073
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0096	0.0244
Brugia malayi	RNA binding protein	0.0065	0.0201	0.0514
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0077	0.0285	0.2387
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0072	0.0323
Schistosoma mansoni	voltage-gated potassium channel	0.0086	0.0352	0.2943
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0047	0.0074	0.5243
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.0285	0.073
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0026	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0077	0.0285	0.073
Entamoeba histolytica	hypothetical protein	0.011	0.0525	1
Mycobacterium tuberculosis	N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase)	0.0047	0.0074	0.0077
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0072	0.0599
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0201	0.0514
Schistosoma mansoni	hypothetical protein	0.0174	0.0986	0.825
Entamoeba histolytica	hypothetical protein	0.011	0.0525	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0072	0.0599
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0077	0.0285	0.2387
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.004	0.0026	0.0216
Loa Loa (eye worm)	hypothetical protein	0.005	0.0096	0.0244
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0201	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.004	0.0026	0.0216
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0096	0.0244
Schistosoma mansoni	thyroid hormone receptor	0.0203	0.1195	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0077	0.0285	0.2387
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.0047	0.0074	0.5243
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0079	0.0302	0.0773
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0203	0.1195	0.5384
Onchocerca volvulus	Bile acid receptor homolog	0.0077	0.0285	1
Brugia malayi	small heat shock protein	0.0581	0.3909	1
Onchocerca volvulus		0.0077	0.0285	1
Brugia malayi	TAR-binding protein	0.0065	0.0201	0.0514
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0077	0.0285	0.073
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0201	0.0906
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0077	0.0285	0.1285
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0201	0.0514
Schistosoma mansoni	transcription factor LCR-F1	0.011	0.0525	0.4396
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0026	0.0066
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0057	0.0141	1
Loa Loa (eye worm)	steroid hormone receptor	0.0077	0.0285	0.073
Schistosoma mansoni	nuclear hormone receptor	0.0077	0.0285	0.2387
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0077	0.0285	0.073
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0066
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0201	0.0514
Echinococcus granulosus	FTZ F1 alpha	0.0077	0.0285	0.1285
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0077	0.0285	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0581	0.3909	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0077	0.0285	0.073
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0057	0.0141	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0072	0.0323
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0077	0.0285	0.073
Brugia malayi	nuclear receptor NHR-88	0.0077	0.0285	0.073
Schistosoma mansoni	ap endonuclease	0.0057	0.0141	0.1181
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0201	0.1682
Trichomonas vaginalis	ap endonuclease, putative	0.0057	0.0141	0.5916
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0072	0.0183
Echinococcus multilocularis	tumor protein p63	0.0346	0.222	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.0645	0.2906
Echinococcus granulosus	tumor protein p63	0.0346	0.222	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0077	0.0285	0.1285
Brugia malayi	steroid hormone receptor	0.0077	0.0285	0.073
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0057	0.0141	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0077	0.0285	0.1285
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0077	0.0285	0.073
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0057	0.0141	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.011	0.0525	0.2367
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0077	0.0285	0.073
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.007	0.0239	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0057	0.0141	0.0141
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0201	0.0906
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0077	0.0285	0.073
Schistosoma mansoni	voltage-gated potassium channel	0.0086	0.0352	0.2943
Schistosoma mansoni	retinoic acid receptor RXR	0.0077	0.0285	0.2387
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0077	0.0285	0.1285
Schistosoma mansoni	coup transcription factor	0.0077	0.0285	0.2387
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0096	0.0244
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.1429	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.004	0.0026	0.0116
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0079	0.0302	0.1361
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0237	0.1438	0.3679
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0077	0.0285	0.073
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0077	0.0285	0.1285
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0077	0.0285	0.1285
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0077	0.0285	0.073
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0077	0.0285	0.1285
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0047	0.0074	0.0333
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0079	0.0302	0.0773
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Schistosoma mansoni	RAR-like nuclear receptor	0.0077	0.0285	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0047	0.0074	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0072	0.0183
Echinococcus multilocularis	geminin	0.0174	0.0986	0.4442
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0077	0.0285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0066
Brugia malayi	nuclear receptor RXR	0.004	0.0026	0.0066
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0047	0.0074	0.0619
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.0285	0.073
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0201	0.1682
Echinococcus granulosus	geminin	0.0174	0.0986	0.4442
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.0645	0.2906
Echinococcus multilocularis	ecdysone induced protein 78C	0.0077	0.0285	0.1285
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0077	0.0285	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Onchocerca volvulus	Protein ultraspiracle homolog	0.0077	0.0285	1
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0047	0.0074	0.5243
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.0285	0.073
Schistosoma mansoni	hypothetical protein	0.0127	0.0645	0.5398
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0077	0.0285	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0077	0.0285	0.2387
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0077	0.0285	0.073
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0047	0.0074	0.0189
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0057	0.0141	0.0636
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0077	0.0285	0.1285
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0079	0.0302	0.1361
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0057	0.0141	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Trichomonas vaginalis	ap endonuclease, putative	0.0057	0.0141	0.5916
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.004	0.0026	0.0066
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.0285	0.1285
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0057	0.0141	0.0146
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0057	0.0141	1
Schistosoma mansoni	ap endonuclease	0.0057	0.0141	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0285	0.073
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0077	0.0285	0.073
Brugia malayi	ecdysteroid receptor	0.0077	0.0285	0.073
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0231	0.0591
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.0285	0.1285
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.007	0.0239	1
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0047	0.0074	0.5243
Mycobacterium ulcerans	N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB	0.0047	0.0074	0.0074
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0201	0.1682
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.011	0.0525	0.2367
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.0047	0.0074	0.5243
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.0047	0.0074	0.5243
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0057	0.0141	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0057	0.0141	0.0636
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.0285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0066

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 660 nM	Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx	ChEMBL.	17937985
IC50 (functional)	= 660 nM	Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx	ChEMBL.	17937985
IC50 (functional)	> 4000 nM	Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx	ChEMBL.	17937985
IC50 (functional)	> 4000 nM	Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx	ChEMBL.	17937985
Solubility	<= 1 ug ml-1	Aqueous solubility in fasted-state stimulated intestinal fluid at pH 6.8	ChEMBL.	17937985
Solubility	= 1.2 ug ml-1	Aqueous solubility in 0.01N HCl	ChEMBL.	17937985
Solubility	= 1.3 ug ml-1	Aqueous solubility in PBS at pH 7	ChEMBL.	17937985

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: CHEMBL249778

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 500749