TDR Targets

Basic information

Technical information

TDR Targets ID: 206597
Name: 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthal en-2-yl)sulfanyl]pyridine-3-carboxylic acid
MW: 355.494 | Formula: C21H25NO2S
H donors: 1 H acceptors: 3 LogP: 6.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc2c(cc1Sc1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
InChi: 1S/C21H25NO2S/c1-13-10-15-16(21(4,5)9-8-20(15,2)3)11-17(13)25-18-7-6-14(12-22-18)19(23)24/h6-7,10-12H,8-9H2,1-5H3,(H,23,24)
InChiKey: PMHYUNDXKUCCIA-UHFFFAOYSA-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

6-(1,1,4,4,7-pentamethyltetralin-6-yl)sulfanylpyridine-3-carboxylic acid
6-[(1,1,4,4,7-pentamethyl-6-tetralinyl)thio]-3-pyridinecarboxylic acid
6-[(1,1,4,4,7-pentamethyltetralin-6-yl)thio]nicotinic acid
173156-98-4
3-Pyridinecarboxylic acid, 6-((5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)thio)-
6-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)thio)nicotinic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	retinoid X receptor, alpha	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor alpha	Starlite/ChEMBL	References
Homo sapiens	retinoid X receptor, beta	Starlite/ChEMBL	References
Homo sapiens	retinoid X receptor, gamma	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor gamma	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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, gamma	340 aa	338 aa	24.6 %
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 %
Brugia malayi	ecdysteroid receptor	retinoid X receptor alpha	439 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0056	0.0142	0.0733
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0067	0.0268	0.0268
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0067	0.0268	0.0279
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0182	0.1551	0.8011
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0067	0.0268	0.0268
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0217	0.1936	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0067	0.0268	0.0268
Loa Loa (eye worm)	phosphatidylinositol 3	0.0056	0.0142	0.0513
Onchocerca volvulus	Protein ultraspiracle homolog	0.0067	0.0268	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0067	0.0268	0.0268
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0067	0.0268	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0067	0.0268	0.1383
Brugia malayi	nuclear receptor NHR-88	0.0067	0.0268	0.1383
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0217	0.1936	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0067	0.0268	0.1383
Echinococcus multilocularis	ecdysone induced protein 78C	0.0067	0.0268	0.0279
Brugia malayi	Steroid receptor seven-up type 2	0.0067	0.0268	0.1383
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0268	0.0268
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0066	0.0251	0.1297
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0905	0.9605	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0217	0.1936	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0067	0.0268	0.1383
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	0.0268	0.0279
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	0.0268	0.0279
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0314	0.3019	0.3143
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	0.0268	0.1383
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	0.0268	0.0268
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	0.0268	0.0268
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0067	0.0268	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0067	0.0268	0.0279
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0043	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0067	0.0268	0.0268
Echinococcus granulosus	FTZ F1 alpha	0.0067	0.0268	0.0268
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0043	0	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0182	0.1551	0.8011
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0066	0.0251	0.1297
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0067	0.0268	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	0.0268	0.1383
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0078	0.0385	0.1989
Onchocerca volvulus		0.0067	0.0268	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0314	0.3019	0.3019
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0043	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0067	0.0268	0.1383
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0067	0.0268	0.0279
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0066	0.0251	0.1297
Loa Loa (eye worm)	phosphatidylinositol 3	0.0291	0.2768	1
Schistosoma mansoni	retinoic acid receptor RXR	0.094	1	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.01	0.0636	0.0636
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0067	0.0268	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0067	0.0268	0.0268
Brugia malayi	nuclear hormone receptor	0.0067	0.0268	0.1383
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0066	0.0251	0.1297
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	0.0268	0.1383
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0207	0.1827	0.9436
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0067	0.0268	0.0268
Loa Loa (eye worm)	steroid hormone receptor	0.0067	0.0268	0.0967
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.0251	0.1297
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0043	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0067	0.0268	0.0967
Brugia malayi	steroid hormone receptor	0.0067	0.0268	0.1383
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0067	0.0268	0.1383
Schistosoma mansoni	thyroid hormone receptor	0.0067	0.0268	0.0268
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0043	0	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0067	0.0268	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0217	0.1936	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Brugia malayi	ecdysteroid receptor	0.0067	0.0268	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0066	0.0251	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0067	0.0268	0.1383
Echinococcus multilocularis	FTZ F1 alpha	0.0067	0.0268	0.0279
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0067	0.0268	0.0279
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.016	0.13	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0217	0.1936	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0314	0.3019	0.3019
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.01	0.0636	0.3286
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0097	0.0603	0.3112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0067	0.0268	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0067	0.0268	0.1383
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0067	0.0268	0.0967
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0217	0.1936	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0067	0.0268	0.0268
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0067	0.0268	0.0967
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0067	0.0268	0.0967
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0194	0.1685	0.8703
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0066	0.0251	0.1297
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	0.0268	0.1383
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0067	0.0268	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0819	0.2959
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.01	0.0636	0.0662
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0067	0.0268	0.0268
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	0.0268	0.1383
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0067	0.0268	0.0279
Schistosoma mansoni	coup transcription factor	0.0067	0.0268	0.0268
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0066	0.0251	0.0251
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0066	0.0251	0.1297
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0636	0.2299
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	0.0268	0.1383
Schistosoma mansoni	thyroid hormone receptor	0.0067	0.0268	0.0268
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0067	0.0268	0.1383
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0217	0.1936	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0967
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0067	0.0268	0.1383
Entamoeba histolytica	hypothetical protein	0.0194	0.1685	0.8703
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0067	0.0268	0.0268
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0067	0.0268	0.0268

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	nM	Transcriptional activation of Retinoic acid receptor RAR alpha;NA=not active	ChEMBL.	8784454
EC50 (binding)	nM	Transcriptional activation of Retinoic acid receptor RAR beta;NA=not active	ChEMBL.	8784454
EC50 (binding)	nM	Transcriptional activation of Retinoic acid receptor RAR gamma;NA=not active	ChEMBL.	8784454
EC50 (binding)	0 nM	Transcriptional activation of Retinoic acid receptor RAR alpha;NA=not active	ChEMBL.	8784454
EC50 (binding)	0 nM	Transcriptional activation of Retinoic acid receptor RAR beta;NA=not active	ChEMBL.	8784454
EC50 (binding)	0 nM	Transcriptional activation of Retinoic acid receptor RAR gamma;NA=not active	ChEMBL.	8784454
EC50 (binding)	= 42 nM	Transcriptional activation of Retinoid X receptor RXR gamma	ChEMBL.	8784454
EC50 (binding)	= 42 nM	Transcriptional activation of Retinoid X receptor RXR gamma	ChEMBL.	8784454
EC50 (binding)	= 54 nM	Transcriptional activation of Retinoid X receptor RXR alpha	ChEMBL.	8784454
EC50 (binding)	= 54 nM	Transcriptional activation of Retinoid X receptor RXR alpha	ChEMBL.	8784454
EC50 (binding)	= 57 nM	Transcriptional activation of Retinoid X receptor RXR beta	ChEMBL.	8784454
EC50 (binding)	= 57 nM	Transcriptional activation of Retinoid X receptor RXR beta	ChEMBL.	8784454
EC50 (functional)	= 100 nM	Induction of transglutaminase (TGase) activity in HL-60 cells	ChEMBL.	8784454
EC50 (functional)	= 100 nM	Induction of transglutaminase (TGase) activity in HL-60 cells	ChEMBL.	8784454
IC50 (functional)	= 1000 nM	Inhibition of Chondrogenesis in day 11 embryonic limb bud cells	ChEMBL.	8784454
IC50 (functional)	= 1000 nM	Inhibition of Chondrogenesis in day 11 embryonic limb bud cells	ChEMBL.	8784454
Kd (binding)	nM	Dissociation constant for binding to Retinoic acid receptor alpha;NA=not active	ChEMBL.	8784454
Kd (binding)	nM	Dissociation constant for binding to Retinoic acid receptor beta;NA=not active	ChEMBL.	8784454
Kd (binding)	nM	Dissociation constant for binding to Retinoic acid receptor gamma;NA=not active	ChEMBL.	8784454
Kd (binding)	0 nM	Dissociation constant for binding to Retinoic acid receptor alpha;NA=not active	ChEMBL.	8784454
Kd (binding)	0 nM	Dissociation constant for binding to Retinoic acid receptor beta;NA=not active	ChEMBL.	8784454
Kd (binding)	0 nM	Dissociation constant for binding to Retinoic acid receptor gamma;NA=not active	ChEMBL.	8784454
Kd (binding)	= 32 nM	Dissociation constant for binding to Retinoid X receptor alpha	ChEMBL.	8784454
Kd (binding)	= 32 nM	Dissociation constant for binding to Retinoid X receptor alpha	ChEMBL.	8784454
Kd (binding)	= 73 nM	Dissociation constant for binding to Retinoid X receptor gamma	ChEMBL.	8784454
Kd (binding)	= 73 nM	Dissociation constant for binding to Retinoid X receptor gamma	ChEMBL.	8784454
Kd (binding)	= 87 nM	Dissociation constant for binding to Retinoid X receptor beta	ChEMBL.	8784454
Kd (binding)	= 87 nM	Dissociation constant for binding to Retinoid X receptor beta	ChEMBL.	8784454

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	8784454
Homo sapiens	ChEMBL23	8784454

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: CHEMBL116886
PubChem: 3025919

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 206597