TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.552 | Formula: C25H27NO2S
H donors: 1 H acceptors: 3 LogP: 7.29 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc2c(cc1c1ncc(s1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChi: 1S/C25H27NO2S/c1-15-12-19-20(25(4,5)11-10-24(19,2)3)13-18(15)22-26-14-21(29-22)16-6-8-17(9-7-16)23(27)28/h6-9,12-14H,10-11H2,1-5H3,(H,27,28)
InChiKey: JTKODMXEKWGWCL-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
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)	hypothetical protein	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
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
Schistosoma mansoni	retinoic acid receptor RXR	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	tubulin beta chain, putative	0.0503	0.5371	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0503	0.5371	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.5371	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0371	0.3423	0.6256
Echinococcus multilocularis	tubulin alpha chain	0.0371	0.3423	0.6374
Leishmania major	beta tubulin	0.0503	0.5371	1
Trichomonas vaginalis	tubulin, putative	0.0503	0.5371	1
Echinococcus granulosus	tubulin alpha chain	0.0371	0.3423	0.6115
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0371	0.3423	0.6374
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0371	0.3423	0.6115
Loa Loa (eye worm)	tubulin alpha 2	0.0255	0.1693	0.0619
Loa Loa (eye worm)	BEN-1 protein	0.0503	0.5371	0.496
Echinococcus granulosus	tubulin beta 1 chain	0.0503	0.5371	1
Echinococcus multilocularis	tubulin alpha chain	0.0371	0.3423	0.6374
Loa Loa (eye worm)	BEN-1 protein	0.0503	0.5371	0.496
Toxoplasma gondii	alpha tubulin TUBA1	0.0371	0.3423	0.4389
Echinococcus granulosus	Tubulin alpha 1 chain	0.0371	0.3423	0.6115
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Trypanosoma brucei	beta tubulin	0.0503	0.5371	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0269	0.19	0.3327
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Echinococcus multilocularis	tubulin gamma 1 chain	0.0269	0.19	0.3537
Echinococcus multilocularis	tubulin subunit TubB	0.0371	0.3423	0.6374
Schistosoma mansoni	alpha tubulin	0.0371	0.3423	0.6115
Echinococcus granulosus	tubulin alpha chain	0.0371	0.3423	0.6115
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0371	0.3423	0.6374
Trypanosoma brucei	beta tubulin	0.0503	0.5371	1
Echinococcus granulosus	alpha tubulin	0.0371	0.3423	0.6115
Trypanosoma brucei	beta tubulin	0.0269	0.19	0.3327
Echinococcus multilocularis	tubulin alpha 3 chain	0.0371	0.3423	0.6374
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus granulosus	tubulin alpha	0.0269	0.19	0.3075
Leishmania major	beta tubulin	0.0503	0.5371	1
Giardia lamblia	Alpha-tubulin	0.0371	0.3423	0.4389
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0371	0.3423	0.6256
Echinococcus multilocularis	tubulin alpha chain	0.0371	0.3423	0.6374
Trypanosoma brucei	alpha tubulin	0.0371	0.3423	0.6256
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.5371	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0371	0.3423	0.6115
Loa Loa (eye worm)	tubulin beta-4 chain	0.0503	0.5371	0.496
Echinococcus granulosus	tubulin alpha 1C chain	0.0371	0.3423	0.6115
Loa Loa (eye worm)	tubulin alpha chain	0.0371	0.3423	0.2661
Entamoeba histolytica	tubulin alpha chain, putative	0.0371	0.3423	0.4389
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Loa Loa (eye worm)	tubulin beta chain	0.0503	0.5371	0.496
Schistosoma mansoni	tubulin subunit epsilon	0.0269	0.19	0.3075
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0791	0.9641	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.5371	1
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Trypanosoma brucei	alpha tubulin	0.0371	0.3423	0.6256
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Brugia malayi	Tubulin gamma chain	0.0269	0.19	0.1827
Toxoplasma gondii	beta tubulin	0.0503	0.5371	1
Loa Loa (eye worm)	tubulin alpha 2	0.0255	0.1693	0.0619
Plasmodium falciparum	alpha tubulin 1	0.0371	0.3423	0.4389
Echinococcus granulosus	tubulin beta 4A class IVa	0.0503	0.5371	1
Brugia malayi	tubulin alpha-2 chain	0.0371	0.3423	0.3435
Leishmania major	beta tubulin	0.0503	0.5371	1
Brugia malayi	alpha-tubulin	0.0371	0.3423	0.3435
Echinococcus multilocularis	tubulin beta 1 chain	0.0503	0.5371	1
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Schistosoma mansoni	tubulin subunit alpha	0.0371	0.3423	0.6115
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0503	0.5371	1
Plasmodium falciparum	tubulin beta chain	0.0503	0.5371	1
Brugia malayi	Tubulin alpha-2 chain	0.0371	0.3423	0.3435
Giardia lamblia	Beta tubulin	0.0503	0.5371	1
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Echinococcus multilocularis	tubulin alpha	0.0269	0.19	0.3537
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0255	0.1693	0.2929
Echinococcus granulosus	beta tubulin	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Schistosoma mansoni	tubulin subunit alpha	0.0371	0.3423	0.6115
Entamoeba histolytica	tubulin family protein	0.0503	0.5371	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0371	0.3423	0.6115
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0371	0.3423	0.6256
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Trichomonas vaginalis	tubulin gamma chain, putative	0.0269	0.19	0.3327
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.5371	1
Trypanosoma brucei	alpha tubulin	0.0371	0.3423	0.6256
Trypanosoma brucei	epsilon tubulin	0.0269	0.19	0.3327
Plasmodium falciparum	alpha tubulin 2	0.0371	0.3423	0.4389
Loa Loa (eye worm)	hypothetical protein	0.0255	0.1693	0.0619
Giardia lamblia	Beta tubulin	0.0503	0.5371	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Brugia malayi	beta-tubulin, identical	0.0503	0.5371	0.5491
Leishmania major	beta tubulin	0.0503	0.5371	1
Leishmania major	beta tubulin	0.0503	0.5371	1
Trypanosoma brucei	beta tubulin	0.0503	0.5371	1
Schistosoma mansoni	alpha tubulin	0.0371	0.3423	0.6115
Schistosoma mansoni	tubulin subunit alpha	0.0371	0.3423	0.6115
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Echinococcus granulosus	tubulin gamma 1 chain	0.0269	0.19	0.3075
Echinococcus multilocularis	tubulin alpha 3 chain	0.0371	0.3423	0.6374
Trypanosoma brucei	alpha tubulin	0.0371	0.3423	0.6256
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Loa Loa (eye worm)	hypothetical protein	0.0371	0.3423	0.2661
Plasmodium vivax	tubulin alpha chain, putative	0.0371	0.3423	0.4389
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0255	0.1693	0.0619
Loa Loa (eye worm)	tubulin beta-1 chain	0.0503	0.5371	0.496
Echinococcus multilocularis	tubulin subunit beta	0.0503	0.5371	1
Echinococcus granulosus	tubulin alpha chain	0.0371	0.3423	0.6115
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Plasmodium vivax	tubulin beta chain, putative	0.0503	0.5371	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.5371	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0371	0.3423	0.6374
Brugia malayi	tubulin alpha chain - mouse	0.0371	0.3423	0.3435
Brugia malayi	nuclear hormone receptor	0.0791	0.9641	1
Trypanosoma cruzi	alpha tubulin, putative	0.0371	0.3423	0.4389
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0371	0.3423	0.6374
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0219	0.1168	0.192
Loa Loa (eye worm)	alpha-tubulin	0.0371	0.3423	0.2661
Loa Loa (eye worm)	tubulin beta-2A chain	0.0503	0.5371	0.496
Schistosoma mansoni	alpha tubulin	0.0371	0.3423	0.6115
Plasmodium vivax	tubulin alpha chain, putative	0.0371	0.3423	0.4389
Echinococcus granulosus	tubulin alpha 3 chain	0.0371	0.3423	0.6115
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.5371	1
Brugia malayi	Tubulin beta-1 chain	0.0503	0.5371	0.5491
Leishmania major	beta tubulin	0.0503	0.5371	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0503	0.5371	1
Echinococcus granulosus	tubulin subunit beta	0.0503	0.5371	1
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Leishmania major	beta tubulin	0.0503	0.5371	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0371	0.3423	0.4389
Echinococcus multilocularis	tubulin alpha chain	0.0371	0.3423	0.6374
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.5371	1
Giardia lamblia	Beta tubulin	0.0503	0.5371	1
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Brugia malayi	Tubulin alpha-2 chain	0.0371	0.3423	0.3435
Schistosoma mansoni	tubulin subunit beta	0.0503	0.5371	1
Echinococcus multilocularis	beta tubulin	0.0503	0.5371	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0371	0.3423	0.6115
Giardia lamblia	Alpha-tubulin	0.0371	0.3423	0.4389
Trypanosoma brucei	epsilon tubulin	0.0269	0.19	0.3327
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0371	0.3423	0.2661
Echinococcus multilocularis	tubulin alpha 1C chain	0.0371	0.3423	0.6374
Echinococcus multilocularis	tubulin alpha chain	0.0371	0.3423	0.6374
Loa Loa (eye worm)	beta-tubulin	0.0503	0.5371	0.496
Echinococcus granulosus	tubulin alpha chain	0.0371	0.3423	0.6115
Entamoeba histolytica	tubulin alpha-1 chain	0.0371	0.3423	0.4389
Echinococcus granulosus	tubulin alpha chain	0.0371	0.3423	0.6115
Echinococcus granulosus	tubulin subunit TubB	0.0371	0.3423	0.6115
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Leishmania major	beta tubulin	0.0503	0.5371	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Trichomonas vaginalis	tubulin beta chain, putative	0.0371	0.3423	0.6256
Trypanosoma brucei	beta tubulin	0.0503	0.5371	1
Loa Loa (eye worm)	alpha-tubulin	0.0371	0.3423	0.2661
Trichomonas vaginalis	tubulin gamma chain, putative	0.0503	0.5371	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0503	0.5371	1
Entamoeba histolytica	tubulin family protein	0.0503	0.5371	1
Brugia malayi	Tubulin alpha chain	0.0371	0.3423	0.3435
Echinococcus granulosus	Tubulin alpha 1 chain	0.0371	0.3423	0.6115
Echinococcus multilocularis	beta tubulin	0.0503	0.5371	1
Toxoplasma gondii	beta-tubulin, putative	0.0503	0.5371	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0503	0.5371	1
Loa Loa (eye worm)	tubulin alpha chain	0.0371	0.3423	0.2661
Trichomonas vaginalis	tubulin gamma chain, putative	0.0269	0.19	0.3327
Schistosoma mansoni	tubulin subunit gamma	0.0269	0.19	0.3075
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Leishmania major	beta tubulin	0.0503	0.5371	1
Loa Loa (eye worm)	hypothetical protein	0.0769	0.9321	0.9622
Leishmania major	alpha tubulin	0.0371	0.3423	0.4389
Echinococcus granulosus	tubulin epsilon chain	0.0269	0.19	0.3075
Leishmania major	beta tubulin	0.0503	0.5371	1
Trypanosoma cruzi	beta tubulin, putative	0.0503	0.5371	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0371	0.3423	0.6374
Echinococcus multilocularis	hypothetical protein	0.0371	0.3423	0.6374
Loa Loa (eye worm)	tubulin gamma chain	0.0269	0.19	0.0863
Trypanosoma brucei	tubulin gamma chain	0.0269	0.19	0.3327
Trypanosoma brucei	epsilon tubulin	0.0269	0.19	0.3327
Echinococcus multilocularis	tubulin epsilon chain	0.0269	0.19	0.3537
Echinococcus granulosus	beta tubulin	0.0503	0.5371	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0503	0.5371	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (binding)	= 220 nM	Transcriptional activation in CV-1 cells expressing retinoic acid gamma receptor	ChEMBL.	10890153
AC50 (binding)	= 220 nM	Transcriptional activation in CV-1 cells expressing retinoic acid gamma receptor	ChEMBL.	10890153
AC50 (binding)	= 740 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta	ChEMBL.	10890153
AC50 (binding)	= 740 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta	ChEMBL.	10890153
AC50 (binding)	> 1000 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha	ChEMBL.	10890153
AC50 (binding)	> 1000 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RXR-alpha	ChEMBL.	10890153
AC50 (binding)	> 1000 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha	ChEMBL.	10890153
AC50 (binding)	> 1000 nM	Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RXR-alpha	ChEMBL.	10890153
Activation (binding)	= 6 %	Percent activation of Retinoic acid receptor alpha at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 6 %	Percent activation of Retinoic acid receptor alpha at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 8 %	Percent activation of Retinoic acid receptor RXR-alpha at 1 uM relative to 1 uM 9-cis-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 8 %	Percent activation of Retinoic acid receptor RXR-alpha at 1 uM relative to 1 uM 9-cis-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 36 %	Percent activation of Retinoic acid receptor beta at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 36 %	Percent activation of Retinoic acid receptor beta at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 69 %	Percent activation of Retinoic acid receptor gamma receptor at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153
Activation (binding)	= 69 %	Percent activation of Retinoic acid receptor gamma receptor at 1 uM relative to 1 uM trans-retinoic acid	ChEMBL.	10890153

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: CHEMBL25038

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 32944