Detailed information for compound 102092

Basic information

Technical information
  • TDR Targets ID: 102092
  • Name: (E)-3-[5-methyl-4-[(5,5,8,8-tetramethyl-6,7-d ihydronaphthalen-2-yl)methyl]furan-2-yl]prop- 2-enoic acid
  • MW: 352.467 | Formula: C23H28O3
  • H donors: 1 H acceptors: 2 LogP: 6.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/c1oc(c(c1)Cc1ccc2c(c1)C(C)(C)CCC2(C)C)C
  • InChi: 1S/C23H28O3/c1-15-17(14-18(26-15)7-9-21(24)25)12-16-6-8-19-20(13-16)23(4,5)11-10-22(19,2)3/h6-9,13-14H,10-12H2,1-5H3,(H,24,25)/b9-7+
  • InChiKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-[5-methyl-4-[(1,1,4,4-tetramethyltetralin-6-yl)methyl]-2-furyl]prop-2-enoic acid
  • (E)-3-[5-methyl-4-[(1,1,4,4-tetramethyl-6-tetralinyl)methyl]-2-furyl]-2-propenoic acid
  • (E)-3-[5-methyl-4-[(1,1,4,4-tetramethyltetralin-6-yl)methyl]-2-furyl]acrylic acid
  • (E)-3-[5-methyl-4-[(1,1,4,4-tetramethyl-6-tetralinyl)methyl]-2-furyl]prop-2-enoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, alpha 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
Loa Loa (eye worm) nuclear receptor nhr-7B 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
Brugia malayi nuclear hormone receptor 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
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus retinoic acid receptor rxr beta a 0.014 0.1518 0.1518
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.058 0.058
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1981 0.1981
Brugia malayi Bromodomain containing protein 0.0169 0.194 0.5587
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.058 0.058
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0046 0.012 0.012
Echinococcus granulosus zinc finger protein 0.0044 0.0084 0.0084
Loa Loa (eye worm) bromodomain containing protein 0.004 0.0021 0.006
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.2893 0.2893
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0278 0.3561 1
Brugia malayi nuclear hormone receptor 0.0266 0.3393 1
Schistosoma mansoni alpha-glucosidase 0.0148 0.1625 0.1625
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.058 0.058
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0077 0.058 0.058
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0077 0.058 0.058
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1981 0.1981
Onchocerca volvulus 0.0099 0.0905 0.2246
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0134 0.1427 0.1427
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0099 0.0099
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0051 0.0184 0.0184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0099 0.0099
Echinococcus granulosus voltage dependent calcium channel 0.0077 0.058 0.058
Brugia malayi Bromodomain containing protein 0.0086 0.0711 0.1858
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0077 0.058 0.058
Schistosoma mansoni zinc finger protein 0.0044 0.0084 0.0084
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.1981 0.5712
Loa Loa (eye worm) hypothetical protein 0.0159 0.1796 0.5294
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0081 0.0632 0.0632
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0134 0.1427 0.1427
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0136 0.0111
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0129 0.135 0.135
Schistosoma mansoni retinoic acid receptor RXR 0.014 0.1518 0.1518
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.2893 0.2893
Loa Loa (eye worm) hypothetical protein 0.0092 0.0793 0.2336
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.1981 0.5837
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.1981 0.1981
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0099 0.0099
Schistosoma mansoni microtubule-associated protein tau 0.0711 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3244 0.9558
Brugia malayi PHD-finger family protein 0.0056 0.0263 0.0497
Echinococcus granulosus fetal alzheimer antigen falz 0.0051 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0047 0.0136 0.0136
Loa Loa (eye worm) calcium channel 0.0077 0.058 0.171
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0077 0.058 0.1461
Schistosoma mansoni voltage-gated cation channel 0.0077 0.058 0.058
Echinococcus multilocularis microtubule associated protein 2 0.0711 1 1
Schistosoma mansoni alpha-glucosidase 0.0148 0.1625 0.1625
Schistosoma mansoni survival motor neuron protein 0.0047 0.0136 0.0136
Loa Loa (eye worm) PHD-finger family protein 0.0046 0.012 0.0353
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.058 0.058
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0081 0.0632 0.0632
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.058 0.058
Schistosoma mansoni bromodomain containing protein 0.0142 0.1547 0.1547
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0233 0.2893 0.8525
Loa Loa (eye worm) hypothetical protein 0.0086 0.0713 0.2103
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0051 0.0184 0.0184
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0099 0.0292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0077 0.058 0.171
Echinococcus multilocularis zinc finger protein 0.0044 0.0084 0.0084
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0096 0.0857 0.2524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0099 0.0099
Brugia malayi hypothetical protein 0.0233 0.2893 0.8481
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0266 0.3393 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0077 0.058 0.058
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0077 0.058 0.058

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 106 nM Effective concentration for Retinoid X receptor alpha activity in CV-1 cells ChEMBL. 15056000
EC50 (functional) = 106 nM Effective concentration for Retinoid X receptor alpha activity in CV-1 cells ChEMBL. 15056000
EC50 (functional) = 1000 nM Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells ChEMBL. 15056000
EC50 (functional) > 1000 nM Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells ChEMBL. 15056000
EC50 (functional) = 1000 nM Effective concentration for lipogenesis induced by retinoid X receptor alpha in C3H10T1/2 clone 8 fibroblast cells ChEMBL. 15056000
EC50 (functional) > 1000 nM Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells ChEMBL. 15056000
EC50 (functional) > 10000 nM Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells ChEMBL. 15056000
EC50 (functional) > 10000 nM Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells ChEMBL. 15056000
Ki (binding) = 158 nM Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid ChEMBL. 15056000
Ki (binding) = 158 nM Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid ChEMBL. 15056000
Ki (binding) > 1000 nM Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid ChEMBL. 15056000
Ki (binding) > 1000 nM Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid ChEMBL. 15056000

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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