TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.491 | Formula: C24H29NO4
H donors: 1 H acceptors: 2 LogP: 4.61 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC1CC(C)CN(C1)C(=O)CC(c1c(C)cccc1O)c1ccc2c(c1)OCO2
InChi: 1S/C24H29NO4/c1-15-9-16(2)13-25(12-15)23(27)11-19(24-17(3)5-4-6-20(24)26)18-7-8-21-22(10-18)29-14-28-21/h4-8,10,15-16,19,26H,9,11-14H2,1-3H3
InChiKey: WICRMNZBKVGVSE-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	0.0031	0.0031
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0031	0.0031
Brugia malayi	steroid hormone receptor	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0098	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0031	0.0031
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0031	0.0031
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0031	0.0031
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0012	0	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0031	0.0031
Brugia malayi	ecdysteroid receptor	0.0012	0.0031	0.0031
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0012	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0031	0.0031
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0031	0.0031
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0031	0.0031
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0031	0.0031
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0098	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0031	0.0031
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0031	0.0031
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0031	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0031	0.0031
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0031	0.0031
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Toxoplasma gondii	isocitrate dehydrogenase	0.0098	1	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0098	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0031	0.0031
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0031	0.0031
Echinococcus multilocularis	isocitrate dehydrogenase	0.0098	1	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0098	1	1
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0012	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0031	0.0031
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0098	1	0.5
Brugia malayi	nuclear hormone receptor	0.0012	0.0031	0.0031
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0031	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0031	0.0031
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0031	0.0031
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0031	0.0031
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0012	0	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0031	0.0031
Toxoplasma gondii	isocitrate dehydrogenase	0.0098	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0031	0.0031
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0031	0.0031
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0098	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0031	0.0031
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0031	0.0031
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0098	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.0031	0.0031
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0031	0.0031
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0031	0.0031
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0031	0.0031
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0098	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0031	0.0031
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0098	1	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0031	0.0031
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0031	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0031	0.0031
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0031	0.0031
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0098	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0031	0.0031
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0031	0.0031
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0031	0.0031
Onchocerca volvulus		0.0012	0.0031	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0031	0.0031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0031	0.0031
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0031	0.0031
Brugia malayi	Isocitrate dehydrogenase	0.0098	1	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0098	1	0.5
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0012	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0031	0.0031
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0098	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0031	0.0031

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)	= 96 %	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: CHEMBL2312130

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 1741606