Detailed information for compound 1678688

Basic information

Technical information
  • TDR Targets ID: 1678688
  • Name: (2Z,4E)-3-methyl-5-[2-methyl-2-(3,5,5,8,8-pen tamethyl-6,7-dihydronaphthalen-2-yl)cycloprop yl]penta-2,4-dienoic acid
  • MW: 366.536 | Formula: C25H34O2
  • H donors: 1 H acceptors: 2 LogP: 7.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C/C(=O)O)/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
  • InChi: 1S/C25H34O2/c1-16(12-22(26)27)8-9-18-15-25(18,7)19-14-21-20(13-17(19)2)23(3,4)10-11-24(21,5)6/h8-9,12-14,18H,10-11,15H2,1-7H3,(H,26,27)/b9-8+,16-12-
  • InChiKey: HMDVFKHLXNHBGR-YCBPJFTGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2Z,4E)-3-methyl-5-[2-methyl-2-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]penta-2,4-dienoic acid
  • (2Z,4E)-3-methyl-5-[2-methyl-2-(1,1,4,4,7-pentamethyl-6-tetralinyl)cyclopropyl]penta-2,4-dienoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoid X receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, gamma Starlite/ChEMBL No references
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL No 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
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
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
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
Brugia malayi nuclear hormone receptor 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 %
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 dual specificity 0.0184 0.0841 0.0895
Loa Loa (eye worm) hypothetical protein 0.0796 0.9393 0.9907
Plasmodium falciparum glycogen synthase kinase 3 0.0155 0.0438 0.165
Brugia malayi cell division control protein 2 homolog 0.0314 0.2655 0.28
Echinococcus multilocularis cyclin dependent kinase 1 0.0314 0.2655 0.2826
Echinococcus granulosus casein kinase I delta 0.0125 0.0005 0.0006
Schistosoma mansoni protein kinase 0.0125 0.0005 0.0006
Entamoeba histolytica protein kinase domain containing protein 0.0155 0.0438 0.165
Echinococcus multilocularis casein kinase I alpha 0.0125 0.0005 0.0006
Onchocerca volvulus 0.0155 0.0438 0.0433
Plasmodium falciparum protein kinase 5 0.0314 0.2655 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0155 0.0438 0.1633
Giardia lamblia Kinase, CMGC CDK 0.0314 0.2655 1
Echinococcus multilocularis casein kinase I delta 0.0125 0.0005 0.0006
Trypanosoma brucei cdc2-related kinase 3 0.0314 0.2655 1
Giardia lamblia Kinase, CK1 Casein kinase 0.0125 0.0005 0.002
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0184 0.0841 0.3155
Schistosoma mansoni serine/threonine protein kinase 0.0184 0.0841 0.0895
Entamoeba histolytica cyclin, putative 0.0221 0.1354 0.5101
Plasmodium vivax protein kinase Crk2 0.0314 0.2655 1
Giardia lamblia Kinase, CMGC GSK 0.0155 0.0438 0.165
Entamoeba histolytica protein kinase, putative 0.0155 0.0438 0.165
Trichomonas vaginalis cyclins, putative 0.0221 0.1354 0.5101
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.2655 0.2826
Trypanosoma cruzi cdc2-related kinase 3 0.0314 0.2655 1
Brugia malayi casein kinase 1, delta 0.0125 0.0005 0.0006
Loa Loa (eye worm) hypothetical protein 0.0769 0.9019 0.9512
Loa Loa (eye worm) hypothetical protein 0.0177 0.0737 0.0777
Giardia lamblia G2/mitotic-specific cyclin B 0.0221 0.1354 0.5101
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0314 0.2655 0.28
Echinococcus granulosus cyclin dependent kinase 1 0.0314 0.2655 0.2826
Echinococcus granulosus cyclin B 0.0221 0.1354 0.1442
Echinococcus multilocularis casein kinase i 0.0125 0.0005 0.0006
Trypanosoma cruzi cdc2-related kinase 3 0.0314 0.2655 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0221 0.1354 0.1428
Trichomonas vaginalis CK1 family protein kinase 0.0125 0.0005 0.002
Echinococcus granulosus cyclin dependent kinase 0.0314 0.2655 0.2826
Echinococcus multilocularis cyclin dependent kinase 5 0.0314 0.2655 0.2826
Schistosoma mansoni cyclin B 0.0221 0.1354 0.1442
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0507 0.5348 0.5694
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0796 0.9393 1
Trypanosoma brucei mitotic cyclin 6 0.0221 0.1354 0.5091
Brugia malayi Cyclin, N-terminal domain containing protein 0.0221 0.1354 0.1428
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0221 0.1354 0.5091
Trypanosoma cruzi cdc2-related kinase 1 0.0314 0.2655 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0259 0.1887 0.199
Leishmania major cyclin 0.0221 0.1354 0.5091
Trichomonas vaginalis cyclin A, putative 0.0221 0.1354 0.5101
Giardia lamblia Kinase, CMGC GSK 0.0155 0.0438 0.165
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0125 0.0005 0.0006
Brugia malayi hypothetical protein 0.0381 0.3592 0.3788
Echinococcus multilocularis cyclin dependent kinase 0.0314 0.2655 0.2826
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0155 0.0438 0.0462
Onchocerca volvulus 0.0221 0.1354 0.135
Trichomonas vaginalis cyclin B, putative 0.0221 0.1354 0.5101
Trichomonas vaginalis CMGC family protein kinase 0.0155 0.0438 0.165
Trichomonas vaginalis CMGC family protein kinase 0.0314 0.2655 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.0737 0.0777
Trypanosoma cruzi cyclin, putative 0.0221 0.1354 0.5091
Echinococcus granulosus dual specificity 0.0184 0.0841 0.0895
Brugia malayi casein kinase I 0.0125 0.0005 0.0006
Entamoeba histolytica cell division protein kinase 2, putative 0.0314 0.2655 1
Trichomonas vaginalis CMGC family protein kinase 0.0155 0.0438 0.165
Entamoeba histolytica casein kinase 1, putative 0.0125 0.0005 0.002
Loa Loa (eye worm) cyclin domain-containing protein 0.0259 0.1887 0.199
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0314 0.2655 0.28
Entamoeba histolytica protein kinase, putative 0.0184 0.0841 0.3168
Plasmodium falciparum casein kinase 1 0.0125 0.0005 0.002
Trichomonas vaginalis CMGC family protein kinase 0.0314 0.2655 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.1354 0.1428
Trichomonas vaginalis cyclins, putative 0.0127 0.0037 0.014
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0155 0.0438 0.1633
Loa Loa (eye worm) hypothetical protein 0.0221 0.1354 0.1428
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0796 0.9393 1
Entamoeba histolytica casein kinase, putative 0.0125 0.0005 0.002
Echinococcus granulosus casein kinase i 0.0125 0.0005 0.0006
Trichomonas vaginalis CK1 family protein kinase 0.0125 0.0005 0.002
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0802 0.9482 1
Echinococcus multilocularis casein kinase I alpha 0.0125 0.0005 0.0006
Trypanosoma brucei protein kinase, putative 0.0155 0.0438 0.1633
Giardia lamblia Kinase, CMGC CDK 0.0314 0.2655 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0155 0.0438 0.1633
Trichomonas vaginalis cyclins, putative 0.0221 0.1354 0.5101
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0125 0.0005 0.0006
Entamoeba histolytica hypothetical protein 0.0184 0.0841 0.3168
Trichomonas vaginalis cyclins, putative 0.0221 0.1354 0.5101
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.0005 0.0006
Entamoeba histolytica cell division protein kinase 2, putative 0.0314 0.2655 1
Schistosoma mansoni retinoic acid receptor RXR 0.0507 0.5348 0.5694
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0314 0.2655 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0184 0.0841 0.3155
Trichomonas vaginalis CMGC family protein kinase 0.0314 0.2655 1
Trypanosoma brucei cdc2-related kinase 1 0.0314 0.2655 1
Echinococcus granulosus protein kinase shaggy 0.0155 0.0438 0.0466
Loa Loa (eye worm) hypothetical protein 0.0381 0.3592 0.3788
Brugia malayi Protein kinase domain containing protein 0.0314 0.2655 0.28
Trichomonas vaginalis cyclin B, putative 0.0221 0.1354 0.5101
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0155 0.0438 0.0466
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0155 0.0438 0.0466
Echinococcus granulosus casein kinase I alpha 0.0125 0.0005 0.0006
Echinococcus granulosus cyclin dependent kinase 5 0.0314 0.2655 0.2826
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.2655 0.2826
Entamoeba histolytica protein kinase, putative 0.0184 0.0841 0.3168
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0155 0.0438 0.0462
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0155 0.0438 0.0466
Brugia malayi nuclear hormone receptor 0.0802 0.9482 1
Trichomonas vaginalis cyclins, putative 0.0221 0.1354 0.5101
Brugia malayi Protein kinase domain containing protein 0.0184 0.0841 0.0887
Echinococcus granulosus casein kinase I delta 0.0125 0.0005 0.0006
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0184 0.0841 0.3155
Entamoeba histolytica protein kinase domain containing protein 0.0155 0.0438 0.165
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0314 0.2655 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0184 0.0841 0.3155
Trichomonas vaginalis cyclin B, putative 0.0221 0.1354 0.5101
Trichomonas vaginalis CK1 family protein kinase 0.0125 0.0005 0.002
Trypanosoma cruzi cyclin 6, putative 0.0221 0.1354 0.5091
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0314 0.2655 0.2826
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.047 0.483 0.5142
Loa Loa (eye worm) hypothetical protein 0.0307 0.2551 0.269
Trypanosoma cruzi cyclin, putative 0.0221 0.1354 0.5091
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0125 0.0005 0.0006
Trypanosoma cruzi cdc2-related kinase 1 0.0314 0.2655 1
Brugia malayi intracellular kinase 0.0155 0.0438 0.0462
Trypanosoma cruzi CYC2-like cyclin, putative 0.0221 0.1354 0.5091
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0155 0.0438 0.1633
Echinococcus granulosus casein kinase I alpha 0.0125 0.0005 0.0006
Echinococcus multilocularis cyclin dependent kinase 1 0.0314 0.2655 0.2826
Echinococcus multilocularis casein kinase I alpha 0.0125 0.0005 0.0006
Entamoeba histolytica protein kinase domain containing protein 0.0184 0.0841 0.3168
Echinococcus multilocularis cyclin B 0.0221 0.1354 0.1442
Loa Loa (eye worm) hypothetical protein 0.0381 0.3592 0.3788
Echinococcus multilocularis casein kinase I delta 0.0125 0.0005 0.0006
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0796 0.9393 1
Echinococcus multilocularis protein kinase shaggy 0.0155 0.0438 0.0466
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0314 0.2655 0.28
Trichomonas vaginalis cyclin B, putative 0.0221 0.1354 0.5101
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0314 0.2655 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0184 0.0841 0.0887
Echinococcus granulosus casein kinase I alpha 0.0125 0.0005 0.0006

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor alpha using transactivation assay ChEMBL. No reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor beta using transactivation assay ChEMBL. No reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor gamma using transactivation assay ChEMBL. No reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor alpha using transactivation assay ChEMBL. No reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor beta using transactivation assay ChEMBL. No reference
EC50 (binding) > 1000 nM Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoid X receptor gamma using transactivation assay ChEMBL. No reference
Kd (binding) > 1000 nM Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]-RA as a radioligand in baculovirus expressed receptor ChEMBL. No reference
Kd (binding) > 1000 nM Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor ChEMBL. No reference
Kd (binding) > 1000 nM Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor ChEMBL. No reference

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

No literature references available for this target.

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