TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 466.617 | Formula: C21H30N4O4S2
H donors: 0 H acceptors: 5 LogP: 2.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(S(=O)(=O)c1ccc(cn1)N1CCN(CC1)S(=O)(=O)C)Cc1ccccc1)C
InChi: 1S/C21H30N4O4S2/c1-18(2)16-25(17-19-7-5-4-6-8-19)31(28,29)21-10-9-20(15-22-21)23-11-13-24(14-12-23)30(3,26)27/h4-10,15,18H,11-14,16-17H2,1-3H3
InChiKey: RNXWFRGBMMFSNK-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
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0283	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.044	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.044	0.044
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0283	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.044	0.044
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0023	0.044	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0012	0.0047	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0023	0.044	0.044
Echinococcus granulosus	ecdysone induced protein 78C	0.0023	0.044	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0283	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0047
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0023	0.044	1
Brugia malayi	MH2 domain containing protein	0.012	0.4018	0.4018
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.044	0.044
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0023	0.044	1
Onchocerca volvulus		0.0283	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0023	0.044	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0023	0.044	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0023	0.044	0.044
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.044	0.044
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.044	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0023	0.044	0.044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.044	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0023	0.044	0.044
Schistosoma mansoni	thyroid hormone receptor	0.0023	0.044	0.044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0023	0.044	0.044
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0023	0.044	0.044
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0023	0.044	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0047	0.0047
Schistosoma mansoni	thyroid hormone receptor	0.0023	0.044	0.044
Brugia malayi	steroid hormone receptor	0.0023	0.044	0.044
Brugia malayi	nuclear hormone receptor	0.0023	0.044	0.044
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0023	0.044	0.044
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0023	0.044	1
Onchocerca volvulus		0.0283	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0047	0.0047
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0023	0.044	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0012	0.0047	0.0047
Brugia malayi	nuclear receptor RXR	0.0012	0.0047	0.0047
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0023	0.044	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0023	0.044	0.044
Brugia malayi	hypothetical protein	0.0012	0.0047	0.0047
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0283	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Schistosoma mansoni	tyrosinase precursor	0.0283	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0283	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0023	0.044	0.044
Loa Loa (eye worm)	tyrosinase 1	0.0283	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Onchocerca volvulus		0.0283	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0047
Onchocerca volvulus		0.0283	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0283	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0047	0.0047
Echinococcus multilocularis	ecdysone induced protein 78C	0.0023	0.044	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0283	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0023	0.044	0.044
Echinococcus granulosus	FTZ F1 alpha	0.0023	0.044	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0047
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0023	0.044	0.044
Onchocerca volvulus		0.0023	0.044	0.044
Brugia malayi	nuclear receptor NHR-88	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0283	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0023	0.044	0.044
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0023	0.044	0.044
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0023	0.044	0.044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.044	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0023	0.044	0.044
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.044	0.044
Schistosoma mansoni	coup transcription factor	0.0023	0.044	0.044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0023	0.044	0.044
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0023	0.044	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Schistosoma mansoni	retinoic acid receptor RXR	0.0023	0.044	0.044
Schistosoma mansoni	tyrosinase precursor	0.0283	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0023	0.044	0.044
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.4018	0.4018
Brugia malayi	hypothetical protein	0.0012	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0023	0.044	0.044
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.4018	0.4018
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0047
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0023	0.044	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0012	0.0047	0.1071
Brugia malayi	Common central domain of tyrosinase family protein	0.0283	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0012	0.0047	0.0047
Onchocerca volvulus	Protein ultraspiracle homolog	0.0023	0.044	0.044
Loa Loa (eye worm)	hypothetical protein	0.0023	0.044	0.044
Schistosoma mansoni	RAR-like nuclear receptor	0.0023	0.044	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0023	0.044	0.044
Brugia malayi	ecdysteroid receptor	0.0023	0.044	0.044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0023	0.044	0.044

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10 uM	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis	ChEMBL.	25453817
Efficacy (binding)	= -36 %	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment at 10 uM after 3 hrs by TR-FRET analysis relative to apo-RORc basal activity	ChEMBL.	25453817
IC50 (binding)	= 0.43 uM	Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis	ChEMBL.	25453817

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: CHEMBL3361041

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 950690