Detailed information for compound 130426

Basic information

Technical information
  • TDR Targets ID: 130426
  • Name: 6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5, 6,7,8-tetrahydronaphthalen-2-yl)methyl]naphth alene-2-carboxylic acid
  • MW: 401.497 | Formula: C26H27NO3
  • H donors: 2 H acceptors: 3 LogP: 7.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ccc2c(c1)ccc(c2)C(=O)O)\c1ccc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-
  • InChiKey: RNZIUDLOJHVHLZ-VYIQYICTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SR11254
  • 6-[(Z)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
  • 6-[(Z)-N-hydroxy-C-(1,1,4,4-tetramethyltetralin-6-yl)carbonimidoyl]naphthalene-2-carboxylic acid
  • 6-[(Z)-hydroxyimino-(1,1,4,4-tetramethyl-6-tetralinyl)methyl]-2-naphthalenecarboxylic acid
  • 6-[(Z)-(1,1,4,4-tetramethyltetralin-6-yl)carbohydroximoyl]-2-naphthoic acid

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) 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
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
Loa Loa (eye worm) hypothetical protein 0.0769 0.9524 0.977
Echinococcus multilocularis leucine aminopeptidase protein 0.0116 0.1032 0.5305
Toxoplasma gondii leucyl aminopeptidase LAP 0.0116 0.1032 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0116 0.1032 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.9749 1
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0116 0.1032 0.5
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0116 0.1032 0.5
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0116 0.1032 0.5
Mycobacterium ulcerans leucyl aminopeptidase 0.0116 0.1032 0.5
Echinococcus multilocularis geminin 0.0186 0.1945 1
Chlamydia trachomatis cytosol aminopeptidase 0.0116 0.1032 0.5
Echinococcus granulosus geminin 0.0186 0.1945 1
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0116 0.1032 0.5
Brugia malayi nuclear hormone receptor 0.0787 0.9749 1
Echinococcus granulosus leucine aminopeptidase protein 0.0116 0.1032 0.5305
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0116 0.1032 0.5
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0116 0.1032 0.5
Schistosoma mansoni hypothetical protein 0.0186 0.1945 1
Schistosoma mansoni hypothetical protein 0.0186 0.1945 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0116 0.1032 0.5
Plasmodium falciparum M17 leucyl aminopeptidase 0.0116 0.1032 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 0.5 uM Antiproliferative activity against HMVE cells ChEMBL. 17489579
Inhibition (functional) = 30 % Inhibition of HMVE cell proliferation at 0.5 uM relative to control ChEMBL. 17489579
Kd (binding) = 3.3 nM Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay ChEMBL. 8691435
Kd (binding) = 3.3 nM Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay ChEMBL. 8691435
Kd (binding) = 50 nM Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay ChEMBL. 8691435
Kd (binding) = 50 nM Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay ChEMBL. 8691435
Kd (binding) = 700 nM Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay ChEMBL. 8691435
Kd (binding) = 700 nM Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay ChEMBL. 8691435

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

2 literature references were collected for this gene.

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