TDR Targets

Basic information

Technical information

TDR Targets ID: 113659
Name: (2E,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-LFZNACJFSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(2E,4E)-3-methyl-5-[2-methyl-2-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]penta-2,4-dienoic acid
(2E,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	retinoic acid receptor, alpha	Starlite/ChEMBL	No references
Homo sapiens	retinoid X receptor, gamma	Starlite/ChEMBL	No references
Homo sapiens	retinoid X receptor, alpha	Starlite/ChEMBL	No references
Homo sapiens	retinoic acid receptor, gamma	Starlite/ChEMBL	No references
Homo sapiens	retinoid X receptor, beta	Starlite/ChEMBL	No references
Homo sapiens	retinoic acid receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	nuclear hormone receptor	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
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
Loa Loa (eye worm)	nuclear receptor nhr-7B	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

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, gamma	340 aa	338 aa	24.6 %
Brugia malayi	ecdysteroid receptor	retinoid X receptor, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
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
Plasmodium falciparum	glycogen synthase kinase 3	0.0155	0.0438	0.165
Plasmodium falciparum	protein kinase 5	0.0314	0.2655	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0155	0.0438	0.1633
Onchocerca volvulus		0.0155	0.0438	0.0433
Echinococcus multilocularis	casein kinase I alpha	0.0125	0.0005	0.0006
Entamoeba histolytica	protein kinase domain containing protein	0.0155	0.0438	0.165
Schistosoma mansoni	protein kinase	0.0125	0.0005	0.0006
Echinococcus multilocularis	dual specificity	0.0184	0.0841	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0796	0.9393	0.9907
Schistosoma mansoni	serine/threonine protein kinase	0.0314	0.2655	0.2826
Entamoeba histolytica	protein kinase, putative	0.0155	0.0438	0.165
Trichomonas vaginalis	cyclins, putative	0.0221	0.1354	0.5101
Echinococcus granulosus	cyclin dependent kinase 1	0.0314	0.2655	0.2826
Echinococcus multilocularis	casein kinase i	0.0125	0.0005	0.0006
Echinococcus granulosus	cyclin B	0.0221	0.1354	0.1442
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0314	0.2655	0.28
Loa Loa (eye worm)	hypothetical protein	0.0769	0.9019	0.9512
Trypanosoma cruzi	cdc2-related kinase 3	0.0314	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0737	0.0777
Brugia malayi	casein kinase 1, delta	0.0125	0.0005	0.0006
Giardia lamblia	G2/mitotic-specific cyclin B	0.0221	0.1354	0.5101
Trypanosoma brucei	cdc2-related kinase 3	0.0314	0.2655	1
Giardia lamblia	Kinase, CMGC CDK	0.0314	0.2655	1
Echinococcus multilocularis	casein kinase I delta	0.0125	0.0005	0.0006
Giardia lamblia	Kinase, CMGC GSK	0.0155	0.0438	0.165
Plasmodium vivax	protein kinase Crk2	0.0314	0.2655	1
Schistosoma mansoni	serine/threonine protein kinase	0.0184	0.0841	0.0895
Entamoeba histolytica	cyclin, putative	0.0221	0.1354	0.5101
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0184	0.0841	0.3155
Giardia lamblia	Kinase, CK1 Casein kinase	0.0125	0.0005	0.002
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0259	0.1887	0.199
Trypanosoma cruzi	cdc2-related kinase 1	0.0314	0.2655	1
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0221	0.1354	0.5091
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)	CK1/CK1/CK1-D protein kinase	0.0125	0.0005	0.0006
Giardia lamblia	Kinase, CMGC GSK	0.0155	0.0438	0.165
Leishmania major	cyclin	0.0221	0.1354	0.5091
Trichomonas vaginalis	cyclin A, putative	0.0221	0.1354	0.5101
Schistosoma mansoni	cyclin B	0.0221	0.1354	0.1442
Echinococcus multilocularis	cyclin dependent kinase 5	0.0314	0.2655	0.2826
Trichomonas vaginalis	CK1 family protein kinase	0.0125	0.0005	0.002
Echinococcus granulosus	cyclin dependent kinase	0.0314	0.2655	0.2826
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
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0221	0.1354	0.1428
Trypanosoma brucei	mitotic cyclin 6	0.0221	0.1354	0.5091
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0796	0.9393	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0507	0.5348	0.5694
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
Trichomonas vaginalis	CMGC family protein kinase	0.0314	0.2655	1
Trichomonas vaginalis	CMGC family protein kinase	0.0155	0.0438	0.165
Trichomonas vaginalis	cyclin B, putative	0.0221	0.1354	0.5101
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0155	0.0438	0.0462
Onchocerca volvulus		0.0221	0.1354	0.135
Plasmodium falciparum	casein kinase 1	0.0125	0.0005	0.002
Entamoeba histolytica	casein kinase 1, putative	0.0125	0.0005	0.002
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
Loa Loa (eye worm)	cyclin domain-containing protein	0.0259	0.1887	0.199
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
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0737	0.0777
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0125	0.0005	0.0006
Trichomonas vaginalis	cyclins, putative	0.0221	0.1354	0.5101
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0155	0.0438	0.1633
Giardia lamblia	Kinase, CMGC CDK	0.0314	0.2655	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0184	0.0841	0.3155
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0314	0.2655	1
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
Schistosoma mansoni	serine/threonine 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
Trichomonas vaginalis	CK1 family protein kinase	0.0125	0.0005	0.002
Echinococcus granulosus	casein kinase i	0.0125	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1354	0.1428
Entamoeba histolytica	casein kinase, putative	0.0125	0.0005	0.002
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0796	0.9393	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0155	0.0438	0.1633
Trypanosoma brucei	protein kinase, putative	0.0155	0.0438	0.1633
Echinococcus multilocularis	casein kinase I alpha	0.0125	0.0005	0.0006
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0802	0.9482	1
Echinococcus granulosus	casein kinase I alpha	0.0125	0.0005	0.0006
Echinococcus granulosus	cyclin dependent kinase 5	0.0314	0.2655	0.2826
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0155	0.0438	0.0466
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0155	0.0438	0.0466
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0155	0.0438	0.0466
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0155	0.0438	0.0462
Brugia malayi	nuclear hormone receptor	0.0802	0.9482	1
Trichomonas vaginalis	cyclins, putative	0.0221	0.1354	0.5101
Entamoeba histolytica	protein kinase, putative	0.0184	0.0841	0.3168
Schistosoma mansoni	serine/threonine protein kinase	0.0314	0.2655	0.2826
Brugia malayi	Protein kinase domain containing protein	0.0314	0.2655	0.28
Echinococcus granulosus	protein kinase shaggy	0.0155	0.0438	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0381	0.3592	0.3788
Trichomonas vaginalis	CMGC family protein kinase	0.0314	0.2655	1
Trypanosoma brucei	cdc2-related kinase 1	0.0314	0.2655	1
Trichomonas vaginalis	cyclin B, putative	0.0221	0.1354	0.5101
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
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0314	0.2655	0.2826
Trypanosoma cruzi	cyclin 6, putative	0.0221	0.1354	0.5091
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0221	0.1354	0.5091
Brugia malayi	intracellular kinase	0.0155	0.0438	0.0462
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0155	0.0438	0.1633
Trypanosoma cruzi	cdc2-related kinase 1	0.0314	0.2655	1
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0125	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0307	0.2551	0.269
Trypanosoma cruzi	cyclin, putative	0.0221	0.1354	0.5091
Entamoeba histolytica	protein kinase domain containing protein	0.0155	0.0438	0.165
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0184	0.0841	0.3155
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
Trichomonas vaginalis	CK1 family protein kinase	0.0125	0.0005	0.002
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0314	0.2655	1
Trichomonas vaginalis	cyclin B, putative	0.0221	0.1354	0.5101
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0184	0.0841	0.3155
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0314	0.2655	0.28
Echinococcus multilocularis	protein kinase shaggy	0.0155	0.0438	0.0466
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
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
Echinococcus multilocularis	cyclin B	0.0221	0.1354	0.1442
Entamoeba histolytica	protein kinase domain containing protein	0.0184	0.0841	0.3168
Loa Loa (eye worm)	hypothetical protein	0.0381	0.3592	0.3788
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
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0796	0.9393	1
Echinococcus multilocularis	casein kinase I delta	0.0125	0.0005	0.0006

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 71 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
EC50 (binding)	= 71 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
EC50 (binding)	= 100 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)	= 100 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)	= 130 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)	= 130 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 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
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
Kd (binding)	= 42 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)	= 42 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)	= 56 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)	= 56 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)	= 71 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)	= 71 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 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
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

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

ChEMBL: CHEMBL308883
PubChem: 9799320

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 113659