Detailed information for compound 265931

Basic information

Technical information
  • TDR Targets ID: 265931
  • Name: 4-[2-[8-(3,5-dimethylphenyl)-5,5-dimethyl-6H- naphthalen-2-yl]ethynyl]benzoic acid
  • MW: 406.516 | Formula: C29H26O2
  • H donors: 1 H acceptors: 2 LogP: 7.33 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)cc(c1)C1=CCC(c2c1cc(C#Cc1ccc(cc1)C(=O)O)cc2)(C)C
  • InChi: 1S/C29H26O2/c1-19-15-20(2)17-24(16-19)25-13-14-29(3,4)27-12-9-22(18-26(25)27)6-5-21-7-10-23(11-8-21)28(30)31/h7-13,15-18H,14H2,1-4H3,(H,30,31)
  • InChiKey: KKVUNMOPDLOPLN-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 retinoic acid receptor, beta Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) nuclear receptor nhr-7B 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) hypothetical protein 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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans glyoxalase GloA 0.0044 0.0084 1
Schistosoma mansoni gynecophoral canal protein 0.0044 0.0084 1
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0044 0.0084 1
Toxoplasma gondii glyoxalase family protein 0.0044 0.0084 1
Mycobacterium ulcerans biphenyl-2,3-diol 1,2-dioxygenase 0.0044 0.0084 1
Plasmodium vivax glyoxalase I, putative 0.0044 0.0084 0.5
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Plasmodium falciparum glyoxalase I 0.0044 0.0084 0.5
Mycobacterium tuberculosis Conserved protein TB27.3 0.0044 0.0084 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0084 0.0086
Mycobacterium tuberculosis Cadmium inducible protein CadI 0.0044 0.0084 1
Mycobacterium tuberculosis Conserved protein 0.0044 0.0084 1
Onchocerca volvulus Putative protein 0.0298 0.3395 0.3339
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0084 0.5
Loa Loa (eye worm) 4-hydroxyphenylpyruvate dioxygenase 0.0298 0.3395 0.3482
Mycobacterium leprae conserved hypothetical protein 0.0044 0.0084 1
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.9748 1
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Brugia malayi lactoylglutathione lyase 0.0044 0.0084 0.0086
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Plasmodium falciparum glyoxalase I 0.0044 0.0084 0.5
Trypanosoma brucei cytochrome P450, putative 0.0037 0 0.5
Mycobacterium ulcerans glyoxalase GloA 0.0044 0.0084 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0769 0.9524 0.9769
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0084 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0037 0 0.5
Brugia malayi nuclear hormone receptor 0.0787 0.9748 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.0084 1
Mycobacterium tuberculosis Conserved protein 0.0044 0.0084 1
Schistosoma mansoni 4-hydroxyphenylpyruvate dioxygenase 0.0044 0.0084 1
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0044 0.0084 1
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Brugia malayi 4-hydroxyphenylpyruvate dioxygenase family protein 0.0298 0.3395 0.3482
Mycobacterium ulcerans hypothetical protein 0.0044 0.0084 1
Toxoplasma gondii glyoxalase I, putative 0.0044 0.0084 1
Plasmodium vivax glyoxalase I, putative 0.0044 0.0084 0.5
Echinococcus multilocularis 0.0037 0 0.5
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I 0.0044 0.0084 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 274 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay ChEMBL. 10098666
Kd (binding) = 274 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from beta retinoic acid receptor (beta RAR) using transactivation assay ChEMBL. 10098666
Kd (binding) = 408 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay ChEMBL. 10098666
Kd (binding) = 408 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay ChEMBL. 10098666
Kd (binding) = 1051 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay ChEMBL. 10098666
Kd (binding) = 1051 nM Ability to displace 3[H]-(all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay ChEMBL. 10098666

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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