TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.603 | Formula: C24H34N2O3S
H donors: 0 H acceptors: 2 LogP: 4.36 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC1CCN(CC1)c1ccc(cc1)CN(S(=O)(=O)Cc1ccccc1)CC(C)C
InChi: 1S/C24H34N2O3S/c1-20(2)17-26(30(27,28)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-15-13-24(29-3)14-16-25/h4-12,20,24H,13-19H2,1-3H3
InChiKey: UMMLIEBQYSZRQB-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
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0275	0.0275
Echinococcus multilocularis	calcium dependent protein kinase	0.003	0.9753	0.9761
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.2565	0.2567
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.2565	0.2567
Schistosoma mansoni	coup transcription factor	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.2565	0.2567
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.2565	1
Brugia malayi	hypothetical protein	0.0006	0.0275	0.0275
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Leishmania major	protein kinase, putative	0.0031	0.9993	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.2565	0.2567
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0275	0.0275
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.2565	0.2567
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0031	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.2565	0.2567
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.2565	0.2567
Trichomonas vaginalis	CAMK family protein kinase	0.0031	0.9993	0.5
Brugia malayi	nuclear receptor NHR-88	0.0012	0.2565	0.2567
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.2565	0.2567
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Onchocerca volvulus		0.0012	0.2565	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.2565	0.2567
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.2565	1
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0031	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.2565	0.2567
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0275	0.0275
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0275	0.0275
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.2565	0.2567
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0031	0.9993	1
Brugia malayi	nuclear hormone receptor	0.0012	0.2565	0.2567
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.2565	0.2567
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0031	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.2565	0.2567
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0031	1	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.2565	0.2567
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0275	0.0275
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0031	0.9993	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.2565	0.2567
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.0031	0.9993	1
Brugia malayi	steroid hormone receptor	0.0012	0.2565	0.2567
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.2565	0.2567
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.2565	0.2567
Entamoeba histolytica	protein kinase, putative	0.0031	0.9993	0.5
Brugia malayi	hypothetical protein	0.0006	0.0275	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0275	0.0275
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.2565	0.2567
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.2565	0.2567
Brugia malayi	ecdysteroid receptor	0.0012	0.2565	0.2567
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0031	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.2565	0.2567
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.2565	0.2567
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0275	0.0275
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0031	1	0.5
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.0031	0.9993	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Entamoeba histolytica	protein kinase, putative	0.0031	0.9993	0.5
Schistosoma mansoni	protein kinase	0.0031	0.9993	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.2565	0.2567
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.2565	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Brugia malayi	Cam kinase protein 1	0.0031	0.9993	1
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0031	1	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.2565	0.2567
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.2565	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.2565	0.2567
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0031	1	0.5
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0031	0.9993	1
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.2565	0.2567
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.2565	0.2567
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.2565	0.2567
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0031	1	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.2565	0.2567
Schistosoma mansoni	protein kinase	0.0031	0.9993	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0275	0.0275
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0275	0.0275
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.2565	0.2567
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.2565	0.2567
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0031	0.9993	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.2565	0.2567
Echinococcus granulosus	calcium dependent protein kinase	0.003	0.9753	0.9761
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.2565	0.2567
Brugia malayi	nuclear receptor RXR	0.0006	0.0275	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0275	0.0275
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.2565	0.2567
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0275	0.0275
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0275	0.0275
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.2565	0.2567
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.2565	0.2567
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0031	1	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.2565	0.2567
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.2565	0.2567
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.9993	1
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0031	1	0.5
Schistosoma mansoni	protein kinase	0.0031	0.9993	1
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0031	0.9993	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.2565	0.2567

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.16 uM	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis	ChEMBL.	25017032
Efficacy (binding)	= 92 %	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis relative to apo-RORc ligand binding domain	ChEMBL.	25017032
IC50 (binding)	= 158 nM	In Vitro Assay	BINDINGDB.	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: CHEMBL3317829

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 922105