Detailed information for compound 251790

Basic information

Technical information
  • TDR Targets ID: 251790
  • Name: 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaph thalen-2-yl)prop-1-enyl]-1,2-oxazole-3-carbox ylic acid
  • MW: 339.428 | Formula: C21H25NO3
  • H donors: 1 H acceptors: 3 LogP: 6.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\c1onc(c1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C21H25NO3/c1-13(10-15-12-18(19(23)24)22-25-15)14-6-7-16-17(11-14)21(4,5)9-8-20(16,2)3/h6-7,10-12H,8-9H2,1-5H3,(H,23,24)/b13-10+
  • InChiKey: QEPKCGNDCFSACX-JLHYYAGUSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]isoxazole-3-carboxylic acid
  • 5-[(E)-2-(1,1,4,4-tetramethyl-6-tetralinyl)prop-1-enyl]-3-isoxazolecarboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL References
Homo sapiens retinoid X receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL 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
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
Echinococcus granulosus retinoic acid receptor rxr beta a 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
Loa Loa (eye worm) hypothetical protein 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

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 0.0797 0.9602 1
Brugia malayi nuclear hormone receptor 0.0797 0.9602 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0336 0.3611 1
Schistosoma mansoni retinoic acid receptor RXR 0.0336 0.3611 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0305 0.3213 1
Loa Loa (eye worm) hypothetical protein 0.0769 0.9246 0.963

Activities

Activity type Activity value Assay description Source Reference
(functional) 0 Transcriptional activation of Retinoid X receptor RXR beta; NA is Not Active ChEMBL. 10585206
(binding) 0 In vitro binding affinity for RetinoidX receptor RXR beta; NT is Not Tested ChEMBL. 10585206
(functional) 0 Transcriptional activation of Retinoic acid receptor RAR alpha; NA is Not Active ChEMBL. 10585206
Affinity (binding) In vitro binding affinity for RetinoidX receptor RXR beta; NT is Not Tested ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoid X receptor RXR alpha ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoid X receptor RXR gamma ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoic acid receptor RAR beta ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoic acid receptor RAR gamma ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoid X receptor RXR alpha ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoid X receptor RXR gamma ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoic acid receptor RAR beta ChEMBL. 10585206
EC50 (functional) > 1000 nM Transcriptional activation of Retinoic acid receptor RAR gamma ChEMBL. 10585206
Expression (functional) = 12.2 % Granulocytic marker CD11b expression in HL-60 cell differentiation assay ChEMBL. 10585206
Expression (functional) = 12.2 % Granulocytic marker CD11b expression in HL-60 cell differentiation assay ChEMBL. 10585206
Expression (functional) = 13 % Granulocytic marker CD11b expression in HL-60 cell differentiation assay ChEMBL. 10585206
Expression (functional) = 13 % Granulocytic marker CD11b expression in HL-60 cell differentiation assay ChEMBL. 10585206
Expression (functional) = 82.6 % Monocytic marker CD14 expression in HL-60 cell differentiation assay ChEMBL. 10585206
Expression (functional) = 82.6 % Monocytic marker CD14 expression in HL-60 cell differentiation assay ChEMBL. 10585206
IC50 (functional) = 74 uM Cytostatic activity against HL-60 cells ChEMBL. 10585206
IC50 (functional) = 74 uM Cytostatic activity against HL-60 cells ChEMBL. 10585206
Kd (binding) = 1000 nM In vitro binding affinity for Retinoic acid receptor RAR alpha ChEMBL. 10585206
Kd (binding) = 1000 nM In vitro binding affinity for Retinoic acid receptor RAR alpha ChEMBL. 10585206
Kd (binding) = 1400 nM In vitro binding affinity for Retinoid X receptor RXR gamma ChEMBL. 10585206
Kd (binding) = 1400 nM In vitro binding affinity for Retinoid X receptor RXR gamma ChEMBL. 10585206
Kd (binding) = 2000 nM In vitro binding affinity for Retinoic acid receptor RAR gamma ChEMBL. 10585206
Kd (binding) = 2000 nM In vitro binding affinity for Retinoic acid receptor RAR gamma ChEMBL. 10585206
Kd (binding) = 2100 nM In vitro binding affinity for Retinoid X receptor RXR alpha ChEMBL. 10585206
Kd (binding) = 2100 nM In vitro binding affinity for Retinoid X receptor RXR alpha ChEMBL. 10585206
Kd (binding) > 30000 nM In vitro binding affinity for Retinoic acid receptor RAR beta ChEMBL. 10585206
Kd (binding) > 30000 nM In vitro binding affinity for Retinoic acid receptor RAR beta ChEMBL. 10585206
Transcriptional activation (functional) Transcriptional activation of Retinoic acid receptor RAR alpha; NA is Not Active ChEMBL. 10585206
Transcriptional activation (functional) Transcriptional activation of Retinoid X receptor RXR beta; NA is Not Active ChEMBL. 10585206

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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