Detailed information for compound 2116780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.169 | Formula: C29H31ClN2O4S
  • H donors: 2 H acceptors: 5 LogP: 4.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1S(=O)(=O)C)c1ccc(cc1)n1cc(nc1C(c1ccccc1Cl)(C)C)C(O)(C)C
  • InChi: InChI=1S/C29H31ClN2O4S/c1-28(2,23-8-6-7-9-24(23)30)27-31-26(29(3,4)34)17-32(27)22-14-12-19(13-15-22)20-10-11-21(18-33)25(16-20)37(5,35)36/h6-17,33-34H,18H2,1-5H3
  • InChiKey: NBADHEUMPIIURD-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 References
Homo sapiens retinoid X receptor, alpha 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 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
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0019 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.8781 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0019 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0 0.5
Brugia malayi nuclear hormone receptor 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0019 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0019 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0019 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0138 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0 0.5
Brugia malayi steroid hormone receptor 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0019 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0019 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0 0.5
Brugia malayi ecdysteroid receptor 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 12 nM Agonist activity at LXR-beta in human HeLa cells assessed as induction of ABCA1 by beta-galactosidase/luciferase reporter gene assay LITERATURE. 27994765
EC50 (binding) = 170 nM Agonist activity at human LXR-beta expressed in African green monkey CV1 cells measured after 18 to 20 hrs by luciferase reporter gene assay LITERATURE. 27994765
EC50 (binding) = 300 nM Agonist activity at LXR-beta in human whole blood assessed as ABCA1 gene induction by measuring ABCA1 mRNA level after 4 hrs by SYBR-Green dye-based Q-PCR analysis LITERATURE. 27994765
Efficacy (binding) = 46 % Agonist activity at LXR-beta in human whole blood assessed as ABCA1 gene induction by measuring ABCA1 mRNA level after 4 hrs by SYBR-Green dye-based Q-PCR analysis relative to pan agonist 2-(4-(5-(5-cyano-1-(2,4-difluorobenzyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl)thiophen-2-yl)-3-methylphenyl)acetic acid LITERATURE. 27994765
Efficacy (binding) = 56 % Agonist activity at LXR-beta in human HeLa cells assessed as induction of ABCA1 by beta-galactosidase/luciferase reporter gene assay relative to control LITERATURE. 27994765
Efficacy (binding) = 74 % Agonist activity at human LXR-beta expressed in African green monkey CV1 cells measured after 18 to 20 hrs by luciferase reporter gene assay relative to pan agonist 1-(2,4-difluorobenzyl)-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile LITERATURE. 27994765
Ki (binding) = 13 nM Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis LITERATURE. 27994765
Ki (binding) = 74 nM Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis LITERATURE. 27994765
PPB (ADMET) = 90.2 % Binding affinity to human alpha-1-AGP at 1 uM measured after 4 hrs by equilibrium dialysis method relative to control LITERATURE. 27994765
PPB (ADMET) = 96.1 % Binding affinity to human serum albumin at 1 uM measured after 4 hrs by equilibrium dialysis method relative to control LITERATURE. 27994765

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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