Detailed information for compound 432807

Basic information

Technical information
  • TDR Targets ID: 432807
  • Name: [(2R)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphen yl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluor ophenyl)methanone
  • MW: 492.898 | Formula: C23H16ClF3N2O3S
  • H donors: 0 H acceptors: 1 LogP: 6.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cccc1[C@H]1SC(=NN1C(=O)c1c(F)cc(cc1F)F)c1ccc(cc1)Cl
  • InChi: 1S/C23H16ClF3N2O3S/c1-31-18-5-3-4-15(20(18)32-2)23-29(22(30)19-16(26)10-14(25)11-17(19)27)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3/t23-/m1/s1
  • InChiKey: LORGBPUOJISMFM-HSZRJFAPSA-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
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
Brugia malayi ecdysteroid receptor 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni amine oxidase 0.0042 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.3021 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0589 1 1
Leishmania major UDP-galactopyranose mutase 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.3021 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Brugia malayi ecdysteroid receptor 0.0207 0.3021 1
Echinococcus multilocularis 0.0042 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0042 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0042 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0 0.5
Schistosoma mansoni amine oxidase 0.0042 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0548 0.9242 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of APO-AI-dependent cholesterol efflux in mouse macrophages ChEMBL. 17665897
Activity (functional) = 39 % Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 39 % Increase in ABCA1 gene expression in THP1 cells at 1 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 60 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 60 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
EC50 (binding) = 0.063 uM Activity at human LXRbeta by Gal4 transactivation assay ChEMBL. 17665897
EC50 (binding) = 0.063 uM Activity at human LXRbeta by Gal4 transactivation assay ChEMBL. 17665897
EC50 (functional) = 0.067 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) = 0.067 uM Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay ChEMBL. 17665897
EC50 (binding) = 0.346 uM Activity at human LXRalpha by Gal4 transactivation assay ChEMBL. 17665897
EC50 (binding) = 0.346 uM Activity at human LXRalpha by Gal4 transactivation assay ChEMBL. 17665897
EC50 (functional) = 1.6 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) = 1.6 uM Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed as stimulation of coactivator recruitment by FRET assay ChEMBL. 17665897
Efficacy (binding) = 41 % Activity at human LXRalpha by Gal4 transactivation assay relative to GW3965 ChEMBL. 17665897
Efficacy (binding) = 41 % Activity at human LXRalpha by Gal4 transactivation assay relative to GW3965 ChEMBL. 17665897
Efficacy (functional) = 64 % 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) = 64 % 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 (binding) = 80 % Displacement of [3H]T0901317 from GAL-linked human LXRalpha expressed in THP1 cells at 20 uM by SPA relative to GW3965 ChEMBL. 17665897
Efficacy (binding) = 80 % Displacement of [3H]T0901317 from GAL-linked human LXRalpha expressed in THP1 cells at 20 uM by SPA relative to GW3965 ChEMBL. 17665897
Efficacy (functional) = 94 % 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) = 94 % 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 (binding) = 98 % Activity at human LXRbeta by Gal4 transactivation assay relative to GW3965 ChEMBL. 17665897
Efficacy (binding) = 98 % Activity at human LXRbeta by Gal4 transactivation assay relative to GW3965 ChEMBL. 17665897
Efficacy (binding) = 100 % Displacement of [3H]T0901317 from GAL-linked human LXRbeta expressed in THP1 cells at 20 uM by SPA relative to GW3965 ChEMBL. 17665897
Efficacy (binding) = 100 % Displacement of [3H]T0901317 from GAL-linked human LXRbeta expressed in THP1 cells at 20 uM by SPA 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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