TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.523 | Formula: C27H29NO4
H donors: 1 H acceptors: 2 LogP: 5.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC1CC(C)CN(C1)C(=O)CC(c1c(O)ccc2c1cccc2)c1ccc2c(c1)OCO2
InChi: 1S/C27H29NO4/c1-17-11-18(2)15-28(14-17)26(30)13-22(20-8-10-24-25(12-20)32-16-31-24)27-21-6-4-3-5-19(21)7-9-23(27)29/h3-10,12,17-18,22,29H,11,13-16H2,1-2H3
InChiKey: GHIZAPNFTRDBKZ-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	RAR-related orphan receptor C	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0864	0.0864
Loa Loa (eye worm)	Csnk2b protein	0.004	0.5007	0.5007
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.004	0.5007	0.4586
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0864	0.0864
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0864	0.0864
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0864	0.0864
Loa Loa (eye worm)	casein kinase II	0.0012	0.0778	0.0778
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0864	0.0864
Echinococcus multilocularis	casein kinase ii subunit beta	0.004	0.5007	0.5007
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0864	0.0864
Brugia malayi	steroid hormone receptor	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0864	0.0864
Entamoeba histolytica	protein kinase domain containing protein	0.0073	1	1
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0073	1	1
Giardia lamblia	Casein kinase II beta chain	0.004	0.5007	0.4586
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0864	0.0864
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0864	0.0864
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0864	0.0864
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.004	0.5007	0.4586
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0864	0.0864
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Schistosoma mansoni	protein kinase	0.0073	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Toxoplasma gondii	CMGC kinase, CK2 family	0.0073	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0864	0.0864
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0864	0.0864
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0864	0.0864
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0864	0.0864
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Brugia malayi	Csnk2b protein	0.004	0.5007	0.5007
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Echinococcus granulosus	casein kinase ii subunit beta	0.004	0.5007	0.5007
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0864	0.0864
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0864	0.0864
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus granulosus	casein kinase ii subunit alpha	0.0073	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0864	0.0864
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0864	0.0864
Brugia malayi	nuclear hormone receptor	0.0012	0.0864	0.0864
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0864	0.0864
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0864	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0864	0.0864
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0864	0.0864
Leishmania major	casein kinase II, putative	0.0073	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0864	0.0864
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0864	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0864	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0864	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0864	0.0864
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.004	0.5007	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0864	0.0864
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0073	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0864	0.0864
Trypanosoma cruzi	casein kinase II, putative	0.0073	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0864	0.0864
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0864	0.0864
Brugia malayi	casein kinase II, putaitve	0.0012	0.0778	0.0778
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0864	0.0864
Plasmodium vivax	unspecified product	0.0073	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0864	0.0864
Schistosoma mansoni	coup transcription factor	0.0012	0.0864	0.0864
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0864	0.0864
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0073	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0864	0.0864
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.004	0.5007	0.4586
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0073	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Trichomonas vaginalis	CMGC family protein kinase	0.0073	1	1
Entamoeba histolytica	casein kinase, putative	0.0073	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0864	0.0864
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0864	0.0864
Trypanosoma brucei	Casein kinase II	0.0073	1	1
Schistosoma mansoni	casein kinase II beta subunit	0.004	0.5007	0.5007
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.004	0.5007	1
Giardia lamblia	Kinase, CMGC CK2	0.0073	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0864	0.0864
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0864	0.0864
Brugia malayi	ecdysteroid receptor	0.0012	0.0864	0.0864
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0864	0.0864
Trichomonas vaginalis	casein kinase II beta chain, putative	0.004	0.5007	0.4586
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0864	0.0864

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 uM	Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control	ChEMBL.	23232056
Inhibition (binding)	= 93 %	Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity at 10 uM after 20 hrs by luciferase assay relative to control	ChEMBL.	23232056

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: CHEMBL2312133

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 1737815