TDR Targets

Basic information

Technical information

TDR Targets ID: 432820
Name: [2-[2-(difluoromethoxy)phenyl]-5-(4-fluorophe nyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluo rophenyl)methanone
MW: 482.398 | Formula: C22H12F6N2O2S
H donors: 0 H acceptors: 1 LogP: 6.46 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C1=NN(C(S1)c1ccccc1OC(F)F)C(=O)c1c(F)cc(cc1F)F
InChi: 1S/C22H12F6N2O2S/c23-12-7-5-11(6-8-12)19-29-30(20(31)18-15(25)9-13(24)10-16(18)26)21(33-19)14-3-1-2-4-17(14)32-22(27)28/h1-10,21-22H
InChiKey: NEYYMHOBVMYCFZ-UHFFFAOYSA-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	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	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
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0179	0.0592	0.736
Trichomonas vaginalis	conserved hypothetical protein	0.0113	0.0137	0.1478
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0179	0.0592	1
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.0783	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0179	0.0592	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0179	0.0592	0.1799
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0179	0.0592	0.1799
Entamoeba histolytica	hypothetical protein	0.0159	0.0454	0.7423
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1556	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0179	0.0592	1
Echinococcus granulosus	serine protein kinase ATM	0.0159	0.0454	0.0398
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0179	0.0592	0.1938
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Leishmania major	hypothetical protein, conserved	0.0574	0.329	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0101	0.0059	0.0192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0179	0.0592	0.0536
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0179	0.0592	0.1799
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0179	0.0592	0.1799
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0179	0.0592	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0179	0.0592	0.1938
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0179	0.0592	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0159	0.0454	0.1488
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0179	0.0592	0.736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0179	0.0592	0.1938
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113	0.0137	0.1478
Loa Loa (eye worm)	phosphatidylinositol 3	0.0179	0.0592	0.736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0783	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0179	0.0592	0.0536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0159	0.0454	0.7423
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0137	0.1087
Loa Loa (eye worm)	phosphatidylinositol 3	0.0179	0.0592	0.736
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0159	0.0454	0.6976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Giardia lamblia	GTOR	0.0179	0.0592	0.5
Echinococcus multilocularis	serine protein kinase ATM	0.0159	0.0454	0.0398
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Brugia malayi	ecdysteroid receptor	0.0207	0.0783	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0179	0.0592	0.1938
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0219	0.2216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0124	0.0219	0.0718
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0159	0.0454	0.7423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma cruzi	hypothetical protein, conserved	0.054	0.3054	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0179	0.0592	0.1938
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0159	0.0454	0.5463
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0179	0.0592	0.0536
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0179	0.0592	0.1799
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0179	0.0592	0.0536
Toxoplasma gondii	FATC domain-containing protein	0.0159	0.0454	0.6976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0592	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965	ChEMBL.	17665897
Activity (functional)	= 26 %	Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965	ChEMBL.	17665897
Activity (functional)	= 26 %	Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965	ChEMBL.	17665897
EC50 (functional)	= 0.15 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)	= 0.15 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)	= 1.9 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)	= 1.9 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)	= 76 %	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)	= 76 %	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)	= 90 %	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)	= 90 %	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: CHEMBL243063
PubChem: 23648537

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 432820