Detailed information for compound 955669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.899 | Formula: C23H16ClF3N2O2S
  • H donors: 0 H acceptors: 3 LogP: 5.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1n1nc(cc1c1cccc(c1)c1cccc(c1)S(=O)(=O)C)C(F)(F)F
  • InChi: 1S/C23H16ClF3N2O2S/c1-32(30,31)18-9-5-7-16(13-18)15-6-4-8-17(12-15)21-14-22(23(25,26)27)28-29(21)20-11-3-2-10-19(20)24/h2-14H,1H3
  • InChiKey: VOOZJAGZCXOELE-UHFFFAOYSA-N  

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 3 Starlite/ChEMBL References
Homo sapiens retinoid X receptor, alpha 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
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Brugia malayi ecdysteroid receptor 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 ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
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 retinoic acid receptor RXR 0.015 0.6429 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.015 0.6429 1
Onchocerca volvulus Bile acid receptor homolog 0.0216 1 1
Loa Loa (eye worm) hypothetical protein 0.0216 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0129 0.5297 1

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 6.6 uM Plasma concentration in mouse at 30 mg/kg, po measured at 4 hrs post dose ChEMBL. 25435151
EC50 (binding) = 38 nM Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 LXREx3 reporter assay ChEMBL. 25435151
EC50 (binding) = 230 nM Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay ChEMBL. 25435151
EC50 (binding) = 320 nM Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay ChEMBL. 25435151
Efficacy (binding) = 65 % Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 LXREx3 reporter assay relative to 1-(2,4-difluorobenzyl)-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile ChEMBL. 25435151
Efficacy (binding) = 66 % Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay relative to 1-(2,4-difluorobenzyl)-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile ChEMBL. 25435151
Efficacy (binding) = 95 % Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase reporter gene assay relative to 1-(2,4-difluorobenzyl)-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile ChEMBL. 25435151
Ki (binding) = 31 nM Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay ChEMBL. 25435151
Ki (binding) = 300 nM Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay ChEMBL. 25435151

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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