TDR Targets

Basic information

Technical information

TDR Targets ID: 432818
Name: [2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophen yl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluor ophenyl)methanone
MW: 464.408 | Formula: C22H13F5N2O2S
H donors: 0 H acceptors: 1 LogP: 5.61 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(F)ccc1C1SC(=NN1C(=O)c1c(F)cc(cc1F)F)c1ccc(cc1)F
InChi: 1S/C22H13F5N2O2S/c1-31-18-10-13(24)6-7-15(18)22-29(21(30)19-16(26)8-14(25)9-17(19)27)28-20(32-22)11-2-4-12(23)5-3-11/h2-10,22H,1H3
InChiKey: SANUVDQUZBJEFO-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

[2-(4-fluoro-2-methoxy-phenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0381	0.02	0.2269
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0675	0.0652	0.184
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0381	0.02	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0549	0.0457	0.667
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0675	0.0652	0.173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0675	0.0652	0.173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0675	0.0652	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0675	0.0652	0.173
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0381	0.02	0.0134
Loa Loa (eye worm)	phosphatidylinositol 3	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0381	0.02	0.0134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Echinococcus granulosus	serine protein kinase ATM	0.0549	0.0457	0.0393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0675	0.0652	1
Loa Loa (eye worm)	hypothetical protein	0.0381	0.02	0.2269
Loa Loa (eye worm)	phosphatidylinositol 3	0.0675	0.0652	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0549	0.0457	0.1222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0675	0.0652	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0549	0.0457	0.7012
Trichomonas vaginalis	conserved hypothetical protein	0.0424	0.0266	0.4087
Toxoplasma gondii	FATC domain-containing protein	0.0549	0.0457	0.4947
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.6762	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0675	0.0652	0.184
Leishmania major	hypothetical protein, conserved	0.2481	0.3425	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0675	0.0652	0.184
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0675	0.0652	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0675	0.0652	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0675	0.0652	0.0589
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Loa Loa (eye worm)	hypothetical protein	0.0419	0.0258	0.3259
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0419	0.0258	0.0589
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Giardia lamblia	GTOR	0.0675	0.0652	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0549	0.0457	0.667
Trypanosoma cruzi	hypothetical protein, conserved	0.2351	0.3225	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0549	0.0457	0.4947
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0675	0.0652	0.0589
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0675	0.0652	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0675	0.0652	0.184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0675	0.0652	1
Trichomonas vaginalis	conserved hypothetical protein	0.0295	0.0067	0.1025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0675	0.0652	0.184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Entamoeba histolytica	hypothetical protein	0.0549	0.0457	0.5693
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0675	0.0652	0.0589
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0266	0.3411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0381	0.02	0.0406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0675	0.0652	0.173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0675	0.0652	0.0589
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0381	0.02	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.0266	0.4087
Echinococcus multilocularis	serine protein kinase ATM	0.0549	0.0457	0.0393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0675	0.0652	0.173
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0675	0.0652	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 59 %	Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965	ChEMBL.	17665897
Activity (functional)	= 59 %	Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965	ChEMBL.	17665897
Activity (functional)	= 99 %	Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965	ChEMBL.	17665897
Activity (functional)	= 99 %	Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965	ChEMBL.	17665897
EC50 (functional)	= 0.006 uM	Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay	ChEMBL.	17665897
EC50 (functional)	= 0.006 uM	Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay	ChEMBL.	17665897
EC50 (functional)	= 0.07 uM	Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay	ChEMBL.	17665897
EC50 (functional)	= 0.07 uM	Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay	ChEMBL.	17665897
Efficacy (functional)	= 92 %	Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay relative to GW3965	ChEMBL.	17665897
Efficacy (functional)	= 92 %	Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay relative to GW3965	ChEMBL.	17665897
Efficacy (functional)	= 100 %	Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay relative to GW3965	ChEMBL.	17665897
Efficacy (functional)	= 100 %	Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay relative to GW3965	ChEMBL.	17665897

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: CHEMBL242842
PubChem: 23648536

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 432818