TDR Targets

Basic information

Technical information

TDR Targets ID: 130114
Name: (4aS,10aR)-4a-benzyl-7-hydroxy-1,3,4,9,10,10a -hexahydrophenanthren-2-one
MW: 306.398 | Formula: C21H22O2
H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC[C@@]2([C@@H](C1)CCc1c2ccc(c1)O)Cc1ccccc1
InChi: 1S/C21H22O2/c22-18-8-9-20-16(12-18)6-7-17-13-19(23)10-11-21(17,20)14-15-4-2-1-3-5-15/h1-5,8-9,12,17,22H,6-7,10-11,13-14H2/t17-,21+/m1/s1
InChiKey: RMPXVMMQXKFIHM-UTKZUKDTSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(4aS,10aR)-7-hydroxy-4a-(phenylmethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-one
(4aS,10aR)-4a-(benzyl)-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	References
Homo sapiens	androgen receptor	Starlite/ChEMBL	References
Homo sapiens	progesterone receptor	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	Nuclear hormone receptor family member nhr-31	0.0027	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0027	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0027	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0027	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0027	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0027	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0027	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0027	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0027	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0027	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0027	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0027	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0027	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0027	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0027	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.5	0.5
Onchocerca volvulus		0.0027	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0027	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0027	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0027	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0027	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0027	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0027	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.0027	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0027	0.5	0.5
Brugia malayi	steroid hormone receptor	0.0027	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0027	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0027	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0027	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0027	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0027	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0027	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0027	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0027	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0027	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0027	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Displacement of [3H]DEX from human glucocorticoid receptor	ChEMBL.	20334371
Inhibition (functional)	= 35 %	Antagonist activity as displacemnt of 10 nM [3H]-dexamethasone from human Glucocorticoid receptor, percent inhibition at 1 microM	ChEMBL.	12036351
Inhibition (functional)	= 35 %	Antagonist activity as displacemnt of 10 nM [3H]-dexamethasone from human Glucocorticoid receptor, percent inhibition at 1 microM	ChEMBL.	12036351
Inhibition (binding)	= 45 %	Displacement of radioligand from human Estrogen receptor alpha, percent inhibition at 10 uM	ChEMBL.	12036351
Inhibition (binding)	= 45 %	Displacement of radioligand from human Estrogen receptor alpha, percent inhibition at 10 uM	ChEMBL.	12036351
Inhibition (binding)	= 54 %	Displacement of radioligand from human Estrogen receptor beta, percent inhibition at 10 uM	ChEMBL.	12036351
Inhibition (binding)	= 54 %	Displacement of radioligand from human Estrogen receptor beta, percent inhibition at 10 uM	ChEMBL.	12036351
Ki (binding)	= 5.96 nM	Displacement of 10 nM [3H]-dexamethasone from human Glucocorticoid receptor	ChEMBL.	12036351
Ki (binding)	= 5.96 nM	Displacement of 10 nM [3H]-dexamethasone from human Glucocorticoid receptor	ChEMBL.	12036351
Ki (binding)	= 6 nM	Displacement of [3H]DEX from human glucocorticoid receptor	ChEMBL.	20334371
Ki (binding)	= 1300 nM	Displacement of [3H]-DHT from human Androgen receptor	ChEMBL.	12036351
Ki (binding)	= 1300 nM	Displacement of [3H]-DHT from human Androgen receptor	ChEMBL.	12036351
Ki (binding)	> 10000 nM	Displacement of radioligand from human Progesterone receptor	ChEMBL.	12036351
Ki (binding)	> 10000 nM	Displacement of radioligand from human Progesterone receptor	ChEMBL.	12036351
Kif (functional)	> 1000 nM	Antagonist activity against human mineralocorticoid receptor as displacement of radioligand	ChEMBL.	12036351
Kif (functional)	> 1000 nM	Antagonist activity against human Progesterone receptor by displacement of radioligand	ChEMBL.	12036351
Kif (functional)	> 1000 nM	Antagonist activity against human mineralocorticoid receptor as displacement of radioligand	ChEMBL.	12036351
Kif (functional)	> 1000 nM	Antagonist activity against human Progesterone receptor by displacement of radioligand	ChEMBL.	12036351

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: CHEMBL310180
PubChem: 11066740

Bibliographic References

2 literature references were 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 130114