Detailed information for compound 154089

Basic information

Technical information
  • TDR Targets ID: 154089
  • Name: (2E,4E)-3-methyl-5-[1-(3,5,5,8,8-pentamethyl- 6,7-dihydronaphthalen-2-yl)cyclopropyl]penta- 2,4-dienoic acid
  • MW: 352.51 | Formula: C24H32O2
  • H donors: 1 H acceptors: 2 LogP: 7.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\C(=O)O)/C=C/C1(CC1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
  • InChi: 1S/C24H32O2/c1-16(13-21(25)26)7-8-24(11-12-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+
  • InChiKey: QCUYSUZEBJQJPS-YWRSBGDESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2E,4E)-3-methyl-5-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]penta-2,4-dienoic acid
  • (2E,4E)-3-methyl-5-[1-(1,1,4,4,7-pentamethyl-6-tetralinyl)cyclopropyl]penta-2,4-dienoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Schistosoma mansoni retinoic acid receptor RXR 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
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
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 ecdysteroid receptor retinoid X receptor, gamma 340 aa 338 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0802 0.8997 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.047 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0507 0.1003 0.5
Brugia malayi nuclear hormone receptor 0.0802 0.8997 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0507 0.1003 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR alpha; inactive ChEMBL. No reference
EC50 (functional) nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR beta; not active ChEMBL. No reference
EC50 (functional) 0 nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR alpha; inactive ChEMBL. No reference
EC50 (functional) 0 nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR beta; not active ChEMBL. No reference
EC50 (functional) = 5 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha ChEMBL. No reference
EC50 (functional) = 5 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha ChEMBL. No reference
EC50 (functional) = 7 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma ChEMBL. No reference
EC50 (functional) = 7 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma ChEMBL. No reference
EC50 (functional) = 13 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta ChEMBL. No reference
EC50 (functional) = 13 nM Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta ChEMBL. No reference
EC50 (functional) = 144 nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR gamma ChEMBL. No reference
EC50 (functional) = 144 nM Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR gamma ChEMBL. No reference
Efficacy (functional) = 5 % Maximal transcriptional activation in CV-1 cells expressing RAR beta receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 5 % Maximal transcriptional activation in CV-1 cells expressing RAR beta receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 7 % Maximal transcriptional activation in CV-1 cells expressing RAR alpha receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 7 % Maximal transcriptional activation in CV-1 cells expressing RAR alpha receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 28 % Maximal transcriptional activation in CV-1 cells expressing RAR gamma receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 28 % Maximal transcriptional activation in CV-1 cells expressing RAR gamma receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 75 % Maximal transcriptional activation in CV-1 cells expressing RXR alpha receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 75 % Maximal transcriptional activation in CV-1 cells expressing RXR alpha receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 85 % Maximal transcriptional activation in CV-1 cells expressing RXR gamma receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 85 % Maximal transcriptional activation in CV-1 cells expressing RXR gamma receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 133 % Maximal transcriptional activation in CV-1 cells expressing RXR beta receptor relative to ATRA ChEMBL. No reference
Efficacy (functional) = 133 % Maximal transcriptional activation in CV-1 cells expressing RXR beta receptor relative to ATRA ChEMBL. No reference
Ki (binding) = 4 nM Inhibition of [3H]-9-cis-RA binding to RXR alpha receptor ChEMBL. No reference
Ki (binding) = 4 nM Inhibition of [3H]-9-cis-RA binding to RXR beta receptor ChEMBL. No reference
Ki (binding) = 4 nM Inhibition of [3H]-9-cis-RA binding to RXR alpha receptor ChEMBL. No reference
Ki (binding) = 4 nM Inhibition of [3H]-9-cis-RA binding to RXR beta receptor ChEMBL. No reference
Ki (binding) = 5 nM Inhibition of [3H]-9-cis-RA binding to RXR gamma receptor ChEMBL. No reference
Ki (binding) = 5 nM Inhibition of [3H]-9-cis-RA binding to RXR gamma receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA binding to RAR alpha receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA binding to RAR beta receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA bindng to RAR gamma receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA binding to RAR alpha receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA binding to RAR beta receptor ChEMBL. No reference
Ki (binding) > 1000 nM Inhibition of [3H]-ATRA bindng to RAR gamma receptor ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.