Detailed information for compound 432817

Basic information

Technical information
  • TDR Targets ID: 432817
  • Name: [5-(4-chlorophenyl)-2-(3-methoxyphenyl)-2H-1, 3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)m ethanone
  • MW: 462.872 | Formula: C22H14ClF3N2O2S
  • H donors: 0 H acceptors: 1 LogP: 6.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C1SC(=NN1C(=O)c1c(F)cc(cc1F)F)c1ccc(cc1)Cl
  • InChi: 1S/C22H14ClF3N2O2S/c1-30-16-4-2-3-13(9-16)22-28(21(29)19-17(25)10-15(24)11-18(19)26)27-20(31-22)12-5-7-14(23)8-6-12/h2-11,22H,1H3
  • InChiKey: IJPQKGYDDLFFKO-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
Entamoeba histolytica hypothetical protein 0.0477 0.0286 0.6034
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.5626 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0363 0.007 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Leishmania major hypothetical protein, conserved 0.2066 0.3284 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0577 0.0475 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0577 0.0475 0.0475
Toxoplasma gondii FATC domain-containing protein 0.0477 0.0286 0.5347
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0577 0.0475 0.0475
Echinococcus granulosus serine protein kinase ATM 0.0477 0.0286 0.0286
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0477 0.0286 0.5347
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0577 0.0475 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0577 0.0475 0.1544
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0477 0.0286 0.6034
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0477 0.0286 0.0931
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0577 0.0475 0.1544
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0577 0.0475 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0577 0.0475 0.0475
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0577 0.0475 0.1544
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.007 0.1478
Echinococcus multilocularis serine protein kinase ATM 0.0477 0.0286 0.0286
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0577 0.0475 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0577 0.0475 0.1544
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0577 0.0475 0.0475
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0477 0.0286 0.6034
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0366 0.0077 0.025
Toxoplasma gondii target of rapamycin (TOR), putative 0.0577 0.0475 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0577 0.0475 0.1544
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0477 0.0286 0.6034
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Giardia lamblia GTOR 0.0577 0.0475 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0363 0.007 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.0475 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.0077 0.1622
Trypanosoma cruzi hypothetical protein, conserved 0.1955 0.3075 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) 0 Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
EC50 (functional) = 3.7 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) = 3.7 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) = 60 % 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) = 60 % 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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