TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.414 | Formula: C21H14F3N3O3S
H donors: 1 H acceptors: 4 LogP: 3.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1cccc2c1C(=O)N(C2=O)C)Nc1scc(n1)c1cccc(c1)C(F)(F)F
InChi: 1S/C21H14F3N3O3S/c1-27-18(29)14-7-3-5-12(17(14)19(27)30)9-16(28)26-20-25-15(10-31-20)11-4-2-6-13(8-11)21(22,23)24/h2-8,10H,9H2,1H3,(H,25,26,28)
InChiKey: MYIJPYOIQWNCTL-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	transient receptor potential cation channel, subfamily A, member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus multilocularis	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus multilocularis	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus granulosus	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409

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
Mycobacterium tuberculosis	Conserved protein	0.0076	0.1244	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0496	1	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0197	0.1585
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0594	0.1586
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.1244	1
Plasmodium vivax	hypothetical protein, conserved	0.0076	0.1244	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0197	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.1244	0.3392
Mycobacterium tuberculosis	Conserved protein	0.0076	0.1244	0.1278
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0594	0.0594
Echinococcus granulosus	geminin	0.0171	0.3221	0.8591
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Leishmania major	hypothetical protein, conserved	0.0076	0.1244	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0594	0.1621
Mycobacterium leprae	conserved hypothetical protein	0.0076	0.1244	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.1244	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0594	0.1621
Onchocerca volvulus		0.0076	0.1244	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0594	0.0594
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0594	0.1586
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0076	0.1244	0.1278
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.1244	0.3392
Leishmania major	hypothetical protein, conserved	0.0025	0.0197	0.1585
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0192	0.3667	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0197	0.1585
Brugia malayi	hypothetical protein	0.0016	0.001	0.001
Loa Loa (eye worm)	beta-lactamase	0.0076	0.1244	0.1244
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0076	0.1244	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0594	0.1586
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0435	0.1159
Mycobacterium ulcerans	hypothetical protein	0.0076	0.1244	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0435	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Mycobacterium tuberculosis	Probable esterase LipL	0.0076	0.1244	0.1278
Brugia malayi	hypothetical protein	0.0037	0.0435	0.0435
Toxoplasma gondii	ABC1 family protein	0.0076	0.1244	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0076	0.1244	0.1278
Entamoeba histolytica	hypothetical protein	0.0037	0.0435	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0076	0.1244	0.3318
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0197	1
Mycobacterium tuberculosis	Conserved protein	0.0076	0.1244	0.1278
Schistosoma mansoni	hypothetical protein	0.0037	0.0435	0.1185
Onchocerca volvulus		0.0076	0.1244	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0197	0.1585
Echinococcus granulosus	transient receptor potential cation channel	0.0196	0.3749	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1244	0.1244
Mycobacterium ulcerans	lipase LipD	0.0076	0.1244	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0435	0.1185
Trypanosoma brucei	hypothetical protein, conserved	0.0076	0.1244	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0076	0.1244	0.5
Echinococcus multilocularis	ankyrin repeat protein	0.0192	0.3667	0.9783
Mycobacterium leprae	Probable lipase LipE	0.0076	0.1244	0.5
Brugia malayi	hypothetical protein	0.0025	0.0197	0.0197
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0076	0.1244	0.1244
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0594	0.1621
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0076	0.1244	0.1278
Echinococcus multilocularis	geminin	0.0171	0.3221	0.8591
Trichomonas vaginalis	esterase, putative	0.0076	0.1244	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.1244	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0076	0.1244	0.1278
Mycobacterium tuberculosis	Probable lipase LipE	0.0076	0.1244	0.1278
Schistosoma mansoni	hypothetical protein	0.0171	0.3221	0.8782
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0483	0.9731	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0196	0.3749	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0594	0.1586
Entamoeba histolytica	hypothetical protein	0.0037	0.0435	0.5
Mycobacterium ulcerans	beta-lactamase	0.0076	0.1244	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0197	0.1585
Brugia malayi	beta-lactamase family protein	0.0076	0.1244	0.1244
Entamoeba histolytica	hypothetical protein	0.0037	0.0435	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0076	0.1244	0.1244
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.1244	0.5
Brugia malayi	beta-lactamase	0.0076	0.1244	0.1244
Onchocerca volvulus		0.0076	0.1244	0.5
Echinococcus granulosus	ankyrin repeat protein	0.0192	0.3667	0.9783
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.1244	1
Mycobacterium tuberculosis	Probable hydrolase	0.0076	0.1244	0.1278
Schistosoma mansoni	hypothetical protein	0.0171	0.3221	0.8782
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0197	0.1585
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.1244	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0435	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.1244	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0076	0.1244	0.3318
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0197	0.0197
Brugia malayi	beta-lactamase family protein	0.0076	0.1244	0.1244

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 500 nM	Antagonist activity at TRPA1 channel	ChEMBL.	20356305
Inhibition (functional)	= 60 %	Antagonist activity at TRPA1 channel at 1 uM	ChEMBL.	20356305
Inhibition (functional)	= 96 %	Antagonist activity at TRPA1 channel at 10 uM	ChEMBL.	20356305

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: CHEMBL1083798

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 1114843