Detailed information for compound 432819

Basic information

Technical information
  • TDR Targets ID: 432819
  • Name: [5-(4-chlorophenyl)-2-[2-(trifluoromethoxy)ph enyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-triflu orophenyl)methanone
  • MW: 516.843 | Formula: C22H11ClF6N2O2S
  • H donors: 0 H acceptors: 1 LogP: 7.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C1=NN(C(S1)c1ccccc1OC(F)(F)F)C(=O)c1c(F)cc(cc1F)F
  • InChi: 1S/C22H11ClF6N2O2S/c23-12-7-5-11(6-8-12)19-30-31(20(32)18-15(25)9-13(24)10-16(18)26)21(34-19)14-3-1-2-4-17(14)33-22(27,28)29/h1-10,21H
  • InChiKey: ODTFPULHXAAGNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0239 0.0459 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0239 0.0459 0.1485
Trichomonas vaginalis conserved hypothetical protein 0.015 0.0068 0.1478
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Giardia lamblia GTOR 0.0239 0.0459 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Toxoplasma gondii FATC domain-containing protein 0.0193 0.0258 0.4866
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0147 0.0056 0.018
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0239 0.0459 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0068 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma cruzi hypothetical protein, conserved 0.0836 0.309 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0193 0.0258 0.5625
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0068 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0239 0.0459 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0239 0.0459 0.1485
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0239 0.0459 0.0459
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0193 0.0258 0.5625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0239 0.0459 0.1485
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Echinococcus multilocularis serine protein kinase ATM 0.0193 0.0258 0.0258
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0239 0.0459 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0239 0.0459 0.1485
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0193 0.0258 0.0836
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0239 0.0459 0.0459
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0239 0.0459 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0239 0.0459 0.1485
Loa Loa (eye worm) hypothetical protein 0.0147 0.0056 0.1213
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2405 1 1
Entamoeba histolytica hypothetical protein 0.0193 0.0258 0.5625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Leishmania major hypothetical protein, conserved 0.0882 0.3293 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0193 0.0258 0.5625
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0239 0.0459 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0239 0.0459 0.0459
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0239 0.0459 1
Echinococcus granulosus serine protein kinase ATM 0.0193 0.0258 0.0258
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0239 0.0459 0.0459
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0193 0.0258 0.4866
Trichomonas vaginalis PIKK family atypical protein kinase 0.0239 0.0459 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0239 0.0459 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 23 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 23 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
EC50 (functional) = 3.4 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) = 3.4 uM Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay ChEMBL. 17665897
Efficacy (functional) < 15 % 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) < 15 % 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) = 31 % 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) = 31 % 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

Bibliographic References

1 literature reference was collected for this gene.

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