TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.531 | Formula: C26H22F3N3O4S
H donors: 0 H acceptors: 3 LogP: 4.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cn2c(s1)c(C)c(=O)n(c2=O)Cc1ccccc1)N1CC[C@H](C1)Oc1ccccc1C(F)(F)F
InChi: 1S/C26H22F3N3O4S/c1-16-22(33)31(13-17-7-3-2-4-8-17)25(35)32-15-21(37-24(16)32)23(34)30-12-11-18(14-30)36-20-10-6-5-9-19(20)26(27,28)29/h2-10,15,18H,11-14H2,1H3/t18-/m1/s1
InChiKey: BDMMXSHQKHUFKQ-GOSISDBHSA-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	No references

Predicted pathogen targets for this compound

By orthology

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

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
Brugia malayi	Heterochromatin protein 1	0.0072	0.0076	0.0076
Trypanosoma brucei	glucosidase, putative	0.0075	0.0081	1
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0076	0.0076
Leishmania major	alpha glucosidase II subunit, putative	0.0075	0.0081	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0337	0.0526	0.0525
Echinococcus multilocularis	ankyrin repeat protein	0.0192	0.028	0.0279
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0003	0.0159
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0076	0.942
Echinococcus multilocularis	peregrin	0.003	0.0005	0.0005
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0106	0.0134	0.0133
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.1356	0.2253	0.2253
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0337	0.0526	0.0525
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0087	0.0102	1
Schistosoma mansoni	Hyaluronidase	0.5927	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0099	0.0122	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.0008
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0087	0.0102	0.0101
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0025	0.0025
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0057	0.0051	0.5
Toxoplasma gondii	melibiase subfamily protein	0.0106	0.0134	1
Echinococcus multilocularis	bifunctional protein NCOAT	0.5927	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0074	0.0074
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.0134	0.0133
Onchocerca volvulus		0.0168	0.024	0.1061
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0076	0.0076
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0028	0.0002	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0002	0.0002
Brugia malayi	jmjC domain containing protein	0.0099	0.0122	0.0121
Echinococcus granulosus	peptidase Clp S14 family	0.0057	0.0051	0.005
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0081	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0075	0.0081	0.5896
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0075	0.0081	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0337	0.0526	0.0525
Echinococcus granulosus	neutral alpha glucosidase AB	0.0075	0.0081	0.008
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0057	0.0051	0.005
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0087	0.0102	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0057	0.0051	0.5
Brugia malayi	chromobox protein homolog 3	0.004	0.0023	0.0022
Brugia malayi	PHD-finger family protein	0.003	0.0005	0.0005
Brugia malayi	hypothetical protein	0.0168	0.024	0.0239
Schistosoma mansoni	chromobox protein	0.0072	0.0076	0.0076
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0075	0.0081	0.0081
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.0134	0.0133
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0075	0.0081	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.0134	0.0133
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	0.5
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1356	0.2253	0.2253
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0005	0.0005
Loa Loa (eye worm)	hyaluronidase	0.5927	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0081	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0075	0.0081	1
Echinococcus granulosus	peregrin	0.003	0.0005	0.0005
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0016	0.0015
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0106	0.0134	0.0133
Schistosoma mansoni	serine/threonine protein kinase	0.1356	0.2253	0.2253
Schistosoma mansoni	peptidase Clp (S14 family)	0.0087	0.0102	0.0101
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0071	0.0074	0.9118
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0081	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0023	0.2672
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0075	0.0081	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0042	0.0042
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0075	0.0081	0.008
Schistosoma mansoni	alpha-glucosidase	0.029	0.0446	0.0445
Brugia malayi	Melibiase family protein	0.0071	0.0074	0.0073
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0081	1
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.1356	0.2253	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0005	0.0005
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0099	0.0122	0.0121
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0081	1
Giardia lamblia	PHD finger protein 15	0.003	0.0005	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0337	0.0526	0.0526
Onchocerca volvulus		0.0195	0.0285	0.1261
Schistosoma mansoni	hypothetical protein	0.003	0.0005	0.0005
Brugia malayi	Probable ClpP-like protease	0.0087	0.0102	0.0101
Onchocerca volvulus	Alhambra homolog	0.003	0.0005	0.002
Plasmodium falciparum	phd finger protein, putative	0.003	0.0005	0.0024
Brugia malayi	Protein kinase domain containing protein	0.1356	0.2253	0.2253
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0075	0.0081	0.008
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0028	0.3326
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.0074	0.0073
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0016	0.0015
Schistosoma mansoni	chromobox protein	0.0072	0.0076	0.0076
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0005	0.0018
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0028	0.3326
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0081	1
Schistosoma mansoni	jumonji domain containing protein	0.0078	0.0087	0.0086
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	0.5
Brugia malayi	jmjC domain containing protein	0.0037	0.0016	0.0015
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1356	0.2253	0.2253
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.006	0.006
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.1356	0.2253	0.2253
Echinococcus granulosus	transient receptor potential cation channel	0.0196	0.0286	0.0286
Onchocerca volvulus		0.0032	0.0008	0.0032
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0075	0.0081	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0023	0.2672
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0106	0.0134	0.0133
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.1356	0.2253	0.2253
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0023	0.0023
Brugia malayi	Bromodomain containing protein	0.003	0.0005	0.0005
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0005	0.0018
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0005	0.0005
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0001	0.0001
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.0134	0.0133
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.0074	0.0073
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0076	0.942
Schistosoma mansoni	alpha-glucosidase	0.029	0.0446	0.0445
Schistosoma mansoni	alpha glucosidase	0.0075	0.0081	0.008
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.0076	0.0076
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0087	0.0102	0.0101
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0001	0.0001
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0337	0.0526	0.0525
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0016	0.0015
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0102	1
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0192	0.028	0.0279
Echinococcus granulosus	ankyrin repeat protein	0.0192	0.028	0.0279
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0001	0.0001
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.5927	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0102	0.7522
Echinococcus multilocularis	transient receptor potential cation channel	0.0196	0.0286	0.0286
Echinococcus granulosus	chromobox protein 1	0.0072	0.0076	0.0076
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0102	0.7522
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.2518	0.4222	0.4222
Echinococcus granulosus	bifunctional protein NCOAT	0.5927	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0057	0.0051	0.4744
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0102	0.0102
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0028	0.0121
Echinococcus granulosus	chromobox protein 1	0.0072	0.0076	0.0076
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0005	0.0024
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0081	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0023	0.0097
Loa Loa (eye worm)	hypothetical protein	0.003	0.0005	0.0005
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0075	0.0081	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0016	0.0015
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0005	0.0005
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0028	0.0002	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0003	0.0159

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 nM	Antagonist activity at TRPA1 (unknown origin)	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: CHEMBL3220449

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 1854617