Detailed information for compound 163900

Basic information

Technical information
  • TDR Targets ID: 163900
  • Name: 4-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydrona phthalene-2-carbonyl)benzoic acid
  • MW: 378.504 | Formula: C25H30O3
  • H donors: 1 H acceptors: 3 LogP: 7.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1cc2c(cc1C(=O)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
  • InChi: 1S/C25H30O3/c1-6-7-18-14-20-21(25(4,5)13-12-24(20,2)3)15-19(18)22(26)16-8-10-17(11-9-16)23(27)28/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,27,28)
  • InChiKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(1,1,4,4-tetramethyl-7-propyl-tetralin-6-carbonyl)benzoic acid
  • 4-[oxo-(1,1,4,4-tetramethyl-7-propyl-6-tetralinyl)methyl]benzoic acid
  • 4-[(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)carbonyl]benzoic acid
  • 4-(5,5,8,8-tetramethyl-3-propyl6,7-dihydronaphthalene-2-carbonyl)benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL References
Mus musculus retinoid X receptor beta Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL References
Mus musculus retinoid X receptor gamma Starlite/ChEMBL References
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 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
Loa Loa (eye worm) hypothetical protein 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
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

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
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.047 0.1967 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0507 0.2772 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0454 0.1631 0.5177
Loa Loa (eye worm) hypothetical protein 0.0769 0.8476 0.9218
Echinococcus multilocularis Mastin 0.0454 0.1631 0.8294
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0524 0.3151 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0379 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0524 0.3151 0.3427
Leishmania major hypothetical protein, conserved 0.0379 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0802 0.9195 1
Loa Loa (eye worm) hypothetical protein 0.0524 0.3151 0.3427
Onchocerca volvulus 0.0399 0.0425 0.0425
Plasmodium falciparum cysteine repeat modular protein 1 0.0379 0 0.5
Onchocerca volvulus 0.0524 0.3151 0.3151
Trypanosoma cruzi hypothetical protein, conserved 0.0379 0 0.5
Echinococcus multilocularis enteropeptidase 0.0454 0.1631 0.8294
Toxoplasma gondii PAN domain-containing protein 0.0648 0.5831 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0454 0.1631 0.8294
Toxoplasma gondii PAN domain-containing protein 0.0648 0.5831 1
Brugia malayi nuclear hormone receptor 0.0802 0.9195 1
Echinococcus granulosus glycoprotein Antigen 5 0.0454 0.1631 0.5885
Schistosoma mansoni retinoic acid receptor RXR 0.0507 0.2772 0.8798
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0524 0.3151 1
Brugia malayi Trypsin family protein 0.0524 0.3151 0.3427
Echinococcus granulosus Mastin 0.0454 0.1631 0.5885
Echinococcus granulosus enteropeptidase 0.0454 0.1631 0.5885

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells ChEMBL. 8071941
EC50 (binding) > 10000 nM Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells ChEMBL. 8071941
Kd (binding) = 269 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR alpha ChEMBL. 8071941
Kd (binding) = 269 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR alpha ChEMBL. 8071941
Kd (binding) = 371 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR beta ChEMBL. 8071941
Kd (binding) = 371 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR beta ChEMBL. 8071941
Kd (binding) = 704 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR gamma ChEMBL. 8071941
Kd (binding) = 704 nM Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR gamma ChEMBL. 8071941
Kd (binding) > 1000 nM Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha ChEMBL. 8071941
Kd (binding) > 1000 nM Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR beta ChEMBL. 8071941
Kd (binding) > 1000 nM Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus ChEMBL. 8071941
Kd (binding) > 1000 nM Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha ChEMBL. 8071941
Kd (binding) > 1000 nM Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR beta ChEMBL. 8071941
Kd (binding) > 1000 nM Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus ChEMBL. 8071941

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.

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