TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.513 | Formula: C27H27F6N3O
H donors: 1 H acceptors: 2 LogP: 5.18 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1cc(ccc1c1ccc(cc1)CN1CCN(CC1)Cc1ccncc1)C(C(F)(F)F)(C(F)(F)F)O
InChi: 1S/C27H27F6N3O/c1-19-16-23(25(37,26(28,29)30)27(31,32)33)6-7-24(19)22-4-2-20(3-5-22)17-35-12-14-36(15-13-35)18-21-8-10-34-11-9-21/h2-11,16,37H,12-15,17-18H2,1H3
InChiKey: JWMVVKIBOQCNKQ-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	Fatty acid desaturase family protein	0.001	0.0035	0.0035
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.027	1
Trypanosoma brucei	fatty acid desaturase, putative	0.001	0.007	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.001	0.0035	0.1282
Entamoeba histolytica	hypothetical protein	0.001	0	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.027	0.027
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.001	0.0035	0.4979
Onchocerca volvulus		0.0012	0.027	0.027
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.027	0.0271
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.027	0.0271
Brugia malayi	nuclear receptor NHR-88	0.0012	0.027	0.0271
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.027	0.027
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.027	0.027
Trypanosoma cruzi	fatty acid desaturase, putative	0.001	0.0035	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0101	0.9965	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.027	0.0271
Loa Loa (eye worm)	fatty acid desaturase	0.001	0.0035	0.0035
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.027	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.027	0.0271
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.027	1
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.001	0.0035	0.4979
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.027	0.027
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.027	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.027	0.027
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.001	0.007	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.027	0.0271
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.027	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.027	0.0271
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.001	0.0035	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.001	0.0035	0.4979
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.027	0.027
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.027	1
Brugia malayi	ecdysteroid receptor	0.0012	0.027	0.0271
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.027	0.0271
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.027	0.0271
Onchocerca volvulus		0.001	0.0035	0.0035
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.027	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.027	0.0271
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.001	0.0035	0.1282
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.027	0.0271
Leishmania major	fatty-acid desaturase, putative	0.001	0.007	0.0035
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0	0.5
Mycobacterium tuberculosis	Probable conserved membrane protein	0.001	0.007	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.001	0.0035	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.027	0.027
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.027	1
Brugia malayi	Delta5 fatty acid desaturase	0.0101	0.9965	1
Brugia malayi	steroid hormone receptor	0.0012	0.027	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Trypanosoma cruzi	fatty acid desaturase, putative	0.001	0.007	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.027	1
Leishmania major	stearic acid desaturase, putative	0.001	0.007	0.0035
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.027	0.027
Loa Loa (eye worm)	FAT-3 protein	0.0101	0.9965	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.027	1
Mycobacterium ulcerans	hypothetical protein	0.001	0.007	1
Treponema pallidum	DNA ligase (lig)	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.027	0.0271
Brugia malayi	Fatty acid desaturase family protein	0.001	0.0035	0.0035
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.027	0.0271
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.027	0.027
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.027	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Leishmania major	delta-6 fatty acid desaturase	0.001	0.007	0.0035
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.027	0.0271
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.027	1
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.027	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.027	0.0271
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.027	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.027	1
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.001	0.0035	0.4979
Leishmania major	delta-5 fatty acid desaturase	0.0101	0.9965	1
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.001	0.0035	0.4979
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.027	0.0271
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.027	0.027
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.8861	0.8892
Mycobacterium ulcerans	electron transfer protein FdxB	0.001	0.0035	0.4979
Trypanosoma cruzi	fatty acid desaturase, putative	0.001	0.0035	0.4979
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.027	1
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.001	0.0035	0.4979
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.027	0.0271
Schistosoma mansoni	fatty acid desaturase	0.0101	1	1
Echinococcus granulosus	Fatty acid desaturase type 1	0.001	0.0035	0.1282
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.027	0.0271
Trypanosoma brucei	delta-4 fatty acid desaturase	0.001	0.0035	0.4979
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.001	0.0035	0.1282
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.027	1
Loa Loa (eye worm)	fatty acid desaturase	0.001	0.0035	0.0035
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.027	0.0271
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.027	0.027
Chlamydia trachomatis	DNA ligase	0.001	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.027	0.027
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.027	1
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.001	0.0035	0.4979
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.027	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0	0.5
Onchocerca volvulus		0.001	0.0035	0.0035
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.001	0.0035	0.4979
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.027	0.027
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0	0.5
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.001	0.0035	0.4979
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.001	0.0035	0.1282
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.027	0.0271
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.027	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.027	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.027	0.0271
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.027	1
Giardia lamblia	Replication factor C, subunit 1	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0	0.5
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.001	0.007	1
Schistosoma mansoni	coup transcription factor	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0271
Brugia malayi	nuclear hormone receptor	0.0012	0.027	0.0271

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 90 nM	Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay	ChEMBL.	24502334

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: CHEMBL3313986

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 918778