TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.399 | Formula: C22H21FO2
H donors: 1 H acceptors: 2 LogP: 4.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)C(C)C)/c2c1cc(F)cc2
InChi: 1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
InChiKey: QCXBVGNDRYQVJO-GRSHGNNSSA-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	retinoid X receptor, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	retinoic acid receptor rxr beta a	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	Get druggable targets OG5_130073	All targets in OG5_130073
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	Get druggable targets OG5_130073	All targets in OG5_130073
Schistosoma mansoni	retinoic acid receptor RXR	Get druggable targets OG5_130073	All targets in OG5_130073

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	retinoid X receptor, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	myosin xvIII	0.0017	0.0043	0.0043
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0145	0.0106
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0145	0.0106
Schistosoma mansoni	neuropeptide F-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	nephrin	0.0031	0.0392	0.0392
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0145	0.0106
Echinococcus granulosus	twitchin	0.0031	0.0392	0.1118
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0145	0.0106
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0145	0.0106
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0145	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0129	0.2888	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0395	0.9634	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0145	0.0359
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0145	0.0145
Brugia malayi	steroid hormone receptor	0.0021	0.0145	0.0106
Schistosoma mansoni	hypothetical protein	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	vesicular amine transporter	0.0024	0.0234	0.0234
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0145	0.0145
Schistosoma mansoni	amine GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	cell adhesion molecule	0.0032	0.0436	0.0436
Schistosoma mansoni	adenoreceptor	0.0017	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0145	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0593	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199
Echinococcus granulosus	defective proboscis extension response	0.0024	0.0234	0.0612
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	coup transcription factor	0.0021	0.0145	0.0145
Schistosoma mansoni	neuropeptide F-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0145	0.0145
Schistosoma mansoni	biogenic amine receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	neuropeptide receptor	0.0017	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0145	0.0106
Echinococcus multilocularis	roundabout 2	0.0039	0.0593	0.1936
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0145	0.0145
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0145	0.0327
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0145	0.0359
Brugia malayi	nuclear hormone receptor	0.0021	0.0145	0.0106
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0145	0.0327
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0145	0.0106
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0145	0.0106
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0145	0.0145
Echinococcus granulosus	roundabout 2	0.0039	0.0593	0.1763
Onchocerca volvulus		0.0361	0.8789	0.9795
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0145	0.0327
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0145	0.0106
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	neuropeptide f receptor 76f	0.0017	0.0043	0.0043
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0145	0.0114
Echinococcus multilocularis	Immunoglobulin	0.0024	0.0234	0.0672
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0145	0.0106
Brugia malayi	ecdysteroid receptor	0.0021	0.0145	0.0106
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0145	0.0327
Schistosoma mansoni	neuropeptide receptor	0.0017	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0145	0.0106
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0145	0.0327
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0145	0.0106
Schistosoma mansoni	amine GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0145	0.0145
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0145	0.0106
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	amine GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0145	0.0106
Schistosoma mansoni	neuropeptide receptor	0.0017	0.0043	0.0043
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0145	0.0106
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0017	0.0043	0.0043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0024	0.0234	0.0199
Echinococcus granulosus	Immunoglobulin	0.0024	0.0234	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0593	0.0574
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0017	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0017	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0436	0.041
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0145	0.0145
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0145	0.0359
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0145	0.0145
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.014	0.3167	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0017	0.0043	0.0043
Onchocerca volvulus		0.0021	0.0145	0.0114
Echinococcus multilocularis	neuroglian	0.0031	0.0392	0.1227
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0145	0.0106
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0145	0.0106
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0145	0.0327
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0145	0.0106
Onchocerca volvulus	Tyrosine kinase homolog	0.0368	0.8972	1
Schistosoma mansoni	opsin-like receptor	0.0017	0.0043	0.0043
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0145	0.0359
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0017	0.0043	0.0043
Echinococcus granulosus	neuroglian	0.0031	0.0392	0.1118
Schistosoma mansoni	retinoic acid receptor RXR	0.014	0.3167	0.3167
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0145	0.0327
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0145	0.0359
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0032	0.0436	0.1257
Schistosoma mansoni	hypothetical protein	0.0017	0.0043	0.0043
Brugia malayi	Fibronectin type III domain containing protein	0.0024	0.0234	0.0199
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0145	0.0106
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0145	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0145	0.0106
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0145	0.0106
Schistosoma mansoni	histamine h1 receptor	0.0017	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0145	0.0106
Schistosoma mansoni	amine GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	hypothetical protein	0.0017	0.0043	0.0043
Schistosoma mansoni	hypothetical protein	0.0017	0.0043	0.0043
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0017	0.0043	0.0043
Brugia malayi	hypothetical protein	0.0024	0.0234	0.0199
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	amine GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0017	0.0043	0.0043
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0145	0.0359
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0145	0.0359
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0145	0.0106
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0145	0.0106
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0145	0.0145
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0024	0.0234	0.0234
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0145	0.0106
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Echinococcus multilocularis	Immunoglobulin	0.0024	0.0234	0.0672
Schistosoma mansoni	growth hormone secretagogue receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Schistosoma mansoni	neuropeptide receptor	0.0017	0.0043	0.0043
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0145	0.0114
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	opsin-like receptor	0.0017	0.0043	0.0043
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0395	0.9634	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0145	0.0114
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0024	0.0234	0.0234
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0024	0.0234	0.0672
Schistosoma mansoni	opsin-like receptor	0.0017	0.0043	0.0043
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0145	0.0359
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0017	0.0043	0.0043
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0017	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0234	0.0199

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.4 uM	Displacement of [3H]-9-cis-RA from RXRalpha (unknown origin) by liquid scintillation counting	ChEMBL.	23434637
Inhibition (binding)		Antagonist activity at RXRalpha (unknown origin) expressed in HCT116 cells assessed as inhibition of 9-cis-RA-induced galactosidase activity after 12 hrs by gal4 reporter gene assay	ChEMBL.	23434637
Inhibition (binding)		Inhibition of RXRalpha in human A549 cells assessed as inhibition of TNFalpha-induced Akt phosphorylation at 30 uM incubated for 1 hr prior to TNFalpha-induction measured after 30 mins by Western blot analysis	ChEMBL.	23434637
Inhibition (binding)		Inhibition of RXRalpha in human HepG2 cells assessed as inhibition of TNFalpha-induced Akt phosphorylation	ChEMBL.	23434637
Inhibition (binding)		Inhibition of RXRalpha in human HCT116 cells assessed as inhibition of TNFalpha-induced Akt phosphorylation	ChEMBL.	23434637

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: CHEMBL2337793

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 1734918