TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 485.496 | Formula: C30H22F3NO2
H donors: 1 H acceptors: 2 LogP: 7.26 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCc1cccc(c1)Oc1cccc(c1)c1c(cnc2c1cccc2C(F)(F)F)Cc1ccccc1
InChi: 1S/C30H22F3NO2/c31-30(32,33)27-14-6-13-26-28(23(18-34-29(26)27)15-20-7-2-1-3-8-20)22-10-5-12-25(17-22)36-24-11-4-9-21(16-24)19-35/h1-14,16-18,35H,15,19H2
InChiKey: JZHGBILVGRSOHN-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	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	Starlite/ChEMBL	References
Mus musculus	nuclear receptor subfamily 1, group H, member 2		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %
Brugia malayi	ecdysteroid receptor	nuclear receptor subfamily 1, group H, member 2	446 aa	358 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0103	0.1699	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0034	0.0121	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0034	0.0121	0.0219
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0034	0.0121	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0121	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0034	0.0121	0.0219
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0103	0.1699	0.1699
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0103	0.1699	0.3506
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0034	0.0121	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2172	0.4931
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.4799	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0486	0.1059
Schistosoma mansoni	serine/threonine protein kinase	0.0103	0.1699	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0034	0.0121	0.057
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.4136	0.9442
Echinococcus multilocularis	neuropeptide s receptor	0.0464	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0034	0.0121	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0121	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0486	0.1059
Brugia malayi	nuclear receptor NHR-88	0.0034	0.0121	0.0219
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0123	0.0224
Schistosoma mansoni	RAR-like nuclear receptor	0.0034	0.0121	0.057
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0034	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2172	0.4931
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0121	0.0219
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0103	0.1699	0.3844
Schistosoma mansoni	thyroid hormone receptor	0.0034	0.0121	0.057
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Onchocerca volvulus		0.0034	0.0121	0.02
Brugia malayi	photoreceptor-specific nuclear receptor	0.0034	0.0121	0.0219
Onchocerca volvulus	Bile acid receptor homolog	0.0219	0.4379	0.912
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0034	0.0121	0.057
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0121	0.0219
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0034	0.0121	0.0096
Echinococcus multilocularis	FTZ F1 alpha	0.0034	0.0121	0.0096
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0034	0.0121	0.0096
Echinococcus granulosus	neuropeptide receptor A26	0.0464	1	1
Onchocerca volvulus	Huntingtin homolog	0.0123	0.2172	0.4497
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0034	0.0121	0.0219
Brugia malayi	ecdysteroid receptor	0.0219	0.4379	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0034	0.0121	0.057
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Brugia malayi	hypothetical protein	0.0123	0.2172	0.4931
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0103	0.1699	0.1678
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0034	0.0121	0.057
Brugia malayi	serine/threonine-protein kinase plk-2	0.0103	0.1699	0.3844
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0121	0.0219
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0034	0.0121	0.0121
Onchocerca volvulus	Huntingtin homolog	0.0123	0.2172	0.4497
Schistosoma mansoni	coup transcription factor	0.0034	0.0121	0.057
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0034	0.0121	0.0219
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0034	0.0121	0.02
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0034	0.0121	0.0121
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0034	0.0121	0.0219
Brugia malayi	nuclear hormone receptor	0.0034	0.0121	0.0219
Plasmodium vivax	SET domain protein, putative	0.003	0.0025	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0034	0.0121	0.057
Trichomonas vaginalis	CAMK family protein kinase	0.0103	0.1699	0.2779
Brugia malayi	Steroid receptor seven-up type 2	0.0034	0.0121	0.0219
Schistosoma mansoni	retinoic acid receptor RXR	0.0034	0.0121	0.057
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0034	0.0121	0.057
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0486	0.1059
Trypanosoma cruzi	polo-like protein kinase, putative	0.0103	0.1699	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0103	0.1699	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0121	0.0096
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0486	0.1059
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0121	0.0096
Echinococcus multilocularis	neuropeptide receptor A26	0.0464	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0034	0.0121	0.057
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0034	0.0121	0.0219
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0121	0.0121
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0025	0.5
Schistosoma mansoni	kinase	0.0052	0.0537	0.306
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0121	0.0219
Schistosoma mansoni	hypothetical protein	0.0034	0.0123	0.0582
Onchocerca volvulus	Protein ultraspiracle homolog	0.0034	0.0121	0.02
Schistosoma mansoni	nuclear hormone receptor	0.0034	0.0121	0.057
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0034	0.0121	0.057
Onchocerca volvulus		0.0238	0.4799	1
Brugia malayi	Pre-SET motif family protein	0.0209	0.4136	0.9442
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0121	0.0219
Trypanosoma brucei	polo-like protein kinase	0.0103	0.1699	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0034	0.0121	0.0121
Echinococcus granulosus	FTZ F1 alpha	0.0034	0.0121	0.0121
Giardia lamblia	Kinase, PLK	0.0103	0.1699	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0034	0.0121	0.0219
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0034	0.0121	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0034	0.0121	0.0219
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0121	0.0219
Echinococcus granulosus	ecdysone induced protein 78C	0.0034	0.0121	0.0121
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0034	0.0121	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0034	0.0121	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0034	0.0121	0.0219
Loa Loa (eye worm)	steroid hormone receptor	0.0034	0.0121	0.0219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0034	0.0121	0.0219
Brugia malayi	steroid hormone receptor	0.0034	0.0121	0.0219
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0034	0.0121	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0123	0.0224
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0219	0.4379	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0034	0.0121	0.0121
Trypanosoma cruzi	polo-like protein kinase, putative	0.0103	0.1699	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Agonist activity at PPARdelta in transiently transfected cells by Gal4 transactivation assay	ChEMBL.	19853462
Activity (functional)		Agonist activity at PPARgamma in transiently transfected cells by Gal4 transactivation assay	ChEMBL.	19853462
Activity (functional)		Agonist activity at PPARalpha in transiently transfected cells by Gal4 transactivation assay	ChEMBL.	19853462
Activity (functional)	= 94 %	Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay relative to T0901317	ChEMBL.	19853462
Activity (functional)	= 99 %	Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression relative to T0901317	ChEMBL.	19853462
EC50 (functional)	= 111 nM	Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression	ChEMBL.	19853462
EC50 (functional)	= 1030 nM	Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay	ChEMBL.	19853462
IC50 (binding)	= 11.7 nM	Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain	ChEMBL.	19853462
IC50 (binding)	= 75 nM	Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain	ChEMBL.	19853462

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: CHEMBL604479

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 1098572