Detailed information for compound 432825

Basic information

Technical information
  • TDR Targets ID: 432825
  • Name: [5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-2 H-1,3,4-thiadiazol-3-yl]-(2,4-difluorophenyl) methanone
  • MW: 474.907 | Formula: C23H17ClF2N2O3S
  • H donors: 0 H acceptors: 1 LogP: 5.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OC)C1SC(=NN1C(=O)c1ccc(cc1F)F)c1ccc(cc1)Cl
  • InChi: 1S/C23H17ClF2N2O3S/c1-30-19-5-3-4-17(20(19)31-2)23-28(22(29)16-11-10-15(25)12-18(16)26)27-21(32-23)13-6-8-14(24)9-7-13/h3-12,23H,1-2H3
  • InChiKey: KGAJHUFABOMAGA-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
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
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
Onchocerca volvulus Bile acid receptor homolog 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
Leishmania major UDP-galactopyranose mutase 0.0042 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.3021 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0589 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0 0.5
Schistosoma mansoni amine oxidase 0.0042 0 0.5
Schistosoma mansoni amine oxidase 0.0042 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.3021 1
Echinococcus multilocularis 0.0042 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0548 0.9242 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0042 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0042 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0 0.5
Brugia malayi ecdysteroid receptor 0.0207 0.3021 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 23 % 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 1 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 40 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
Activity (functional) = 40 % Increase in ABCA1 gene expression in THP1 cells at 10 uM relative to GW3965 ChEMBL. 17665897
EC50 (functional) = 0.98 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) = 0.98 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) = 6.7 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) = 6.7 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) = 50 % 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) = 50 % 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) = 80 % 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) = 80 % 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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