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-/m0/s1
InChiKey: BDMMXSHQKHUFKQ-SFHVURJKSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 150 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: CHEMBL3220450

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 1854618