TDR Targets

Basic information

Technical information

TDR Targets ID: 332688
Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methyls ulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyc lopenta[a]phenanthren-17-one
MW: 316.458 | Formula: C19H24O2S
H donors: 1 H acceptors: 2 LogP: 4.1 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChi: 1S/C19H24O2S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChiKey: MWXYCZMPNLUXHZ-QPWUGHHJSA-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

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(methylthio)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm)	oxidoreductase	0.0137	0.0143	1
Loa Loa (eye worm)	oxidoreductase	0.0137	0.0143	1
Trypanosoma cruzi	aldo-keto reductase	0.0137	0.0143	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0137	0.0143	1
Entamoeba histolytica	aldose reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0137	0.0143	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0005	0.0002
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0137	0.0143	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Echinococcus granulosus	aldo keto reductase	0.0137	0.0143	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Echinococcus multilocularis	cpg binding protein	0.003	0.0028	0.0025
Trichomonas vaginalis	aldo-keto reductase, putative	0.004	0.0038	0.2543
Onchocerca volvulus		0.0137	0.0143	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.004	0.0038	0.0004
Onchocerca volvulus		0.004	0.0038	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0143	1
Entamoeba histolytica	aldose reductase, putative	0.0137	0.0143	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0137	0.0143	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0003	0.0003
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0131	0.0136	0.9425
Toxoplasma gondii	MAPEG family protein	0.9322	1	1
Trypanosoma brucei	aldo/keto reductase, putative	0.004	0.0038	0.0391
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0137	0.0143	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.004	0.0038	0.2405
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Brugia malayi	Telomerase reverse transcriptase	0.0095	0.0098	0.6729
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0137	0.0143	1
Brugia malayi	NADH-dependent xylose reductase	0.004	0.0038	0.2412
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0061	0.0061
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Schistosoma mansoni	pol-related	0.0137	0.0143	0.0143
Echinococcus granulosus	aldo keto reductase	0.0137	0.0143	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.9322	1	1
Echinococcus multilocularis	aldo keto reductase	0.0137	0.0143	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Onchocerca volvulus		0.0137	0.0143	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.004	0.0038	0.2543
Trichomonas vaginalis	aldo-keto reductase, putative	0.004	0.0038	0.2543
Trichomonas vaginalis	aldo/keto reductase, putative	0.0137	0.0143	1
Schistosoma mansoni	cpg binding protein	0.003	0.0028	0.0028
Plasmodium falciparum	aldehyde reductase, putative	0.004	0.0038	1
Giardia lamblia	Aldose reductase	0.0137	0.0143	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0137	0.0143	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0005	0.0002
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldehyde reductase	0.0097	0.01	0.0097
Trypanosoma brucei	prostaglandin f synthase	0.0137	0.0143	1
Loa Loa (eye worm)	oxidoreductase	0.0137	0.0143	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.004	0.0038	0.0391
Echinococcus granulosus	voltage gated potassium channel subunit	0.004	0.0038	0.0035
Mycobacterium tuberculosis	Probable oxidoreductase	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0137	0.0143	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.004	0.0038	0.0004
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Schistosoma mansoni	aldo-keto reductase	0.0137	0.0143	0.0143
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0026	0.1544
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.004	0.0038	0.0035
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Echinococcus granulosus	aldo keto reductase	0.0137	0.0143	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Toxoplasma gondii	aldose reductase, putative	0.0137	0.0143	0.0109
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Loa Loa (eye worm)	oxidoreductase	0.0137	0.0143	1
Echinococcus granulosus	hypothetical protein	0.0137	0.0143	0.014
Schistosoma mansoni	cpg binding protein	0.0029	0.0026	0.0026
Plasmodium falciparum	aldo-keto reductase, putative	0.004	0.0038	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.004	0.0038	0.0035
Schistosoma mansoni	aldo-keto reductase	0.0137	0.0143	0.0143
Onchocerca volvulus		0.0137	0.0143	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0137	0.0143	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Echinococcus multilocularis	aldo keto reductase	0.0137	0.0143	0.014
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.0054	0.002
Onchocerca volvulus		0.0137	0.0143	1
Leishmania major	aldo-keto reductase-like protein	0.0137	0.0143	1
Giardia lamblia	Aldose reductase	0.0137	0.0143	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Schistosoma mansoni	microsomal glutathione s-transferase	0.9322	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.004	0.0038	0.0391
Echinococcus multilocularis	aldo keto reductase	0.0137	0.0143	0.014
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0038	0.2543
Echinococcus granulosus	cpg binding protein	0.003	0.0028	0.0025
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0137	0.0143	1
Mycobacterium ulcerans	oxidoreductase	0.0137	0.0143	1
Loa Loa (eye worm)	oxidoreductase	0.0137	0.0143	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.004	0.0038	0.2543
Entamoeba histolytica	aldose reductase, putative	0.0137	0.0143	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0137	0.0143	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Echinococcus multilocularis	aldehyde reductase	0.0097	0.01	0.0097
Trichomonas vaginalis	aldo-keto reductase, putative	0.0137	0.0143	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0137	0.0143	0.014
Schistosoma mansoni	potassium channel beta	0.004	0.0038	0.0038
Onchocerca volvulus		0.0137	0.0143	1
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.9322	1	1
Toxoplasma gondii	aldo-keto reductase	0.004	0.0038	0.0004
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.004	0.0038	1
Leishmania major	prostaglandin f synthase, putative	0.0137	0.0143	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0137	0.0143	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0026	0.1551
Onchocerca volvulus		0.0137	0.0143	1
Echinococcus multilocularis	aldo keto reductase	0.0137	0.0143	0.014
Trypanosoma brucei	aldo-keto reductase, putative	0.0137	0.0143	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.004	0.0038	0.2412
Plasmodium vivax	aldehyde reductase, putative	0.004	0.0038	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0137	0.0143	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0137	0.0143	1
Mycobacterium leprae	Conserved hypothetical protein	0.0097	0.01	0.5922
Schistosoma mansoni	cpg binding protein	0.003	0.0028	0.0028

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 12 uM	Concentration of the compound required to inhibit the growth of UACC-62 human melanoma cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 12 uM	Concentration of the compound required to inhibit the growth of MDA-MB-435 human breast cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 12 uM	Concentration of the compound required to inhibit the growth of UACC-62 human melanoma cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 12 uM	Concentration of the compound required to inhibit the growth of MDA-MB-435 human breast cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 14 uM	Concentration of the compound required to inhibit the growth of SF-539 human CNS cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 14 uM	Concentration of the compound required to inhibit the growth of SF-539 human CNS cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 19 uM	Concentration of the compound required to inhibit the growth of SN12C human renal cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 19 uM	Concentration of the compound required to inhibit the growth of SN12C human renal cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 20 uM	Concentration of the compound required to inhibit the growth of HCT-116 human colon cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 20 uM	Concentration of the compound required to inhibit the growth of HCT-116 human colon cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 22 uM	Concentration of the compound required to inhibit the growth of OVCAR-3 human ovarian cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 22 uM	Concentration of the compound required to inhibit the growth of OVCAR-3 human ovarian cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 27 uM	Concentration of the compound required to inhibit the growth of HOP-6 human lung cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 33.4 uM	Inhibition of the growth of human breast cancer MCF-7 cells done for 2 h at 37 degree C with compound	ChEMBL.	16078843
GI50 (functional)	= 33.4 uM	Inhibition of the growth of human breast cancer MCF-7 cells done for 2 h at 37 degree C with compound	ChEMBL.	16078843
GI50 (functional)	= 85 uM	Concentration of the compound required to inhibit the growth of DU-145 human prostate cancer cells by 50%	ChEMBL.	16078843
GI50 (functional)	= 85 uM	Concentration of the compound required to inhibit the growth of DU-145 human prostate cancer cells by 50%	ChEMBL.	16078843
IC50 (functional)	= 33.4 uM	Anti-proliferative activity of the compound against MCF-7 human breast cancer cells was determined by using MCF-7 plate assay	ChEMBL.	15149660
MGM (functional)	= 20.4 uM	Mean graph midpoint (MGM) of the compound against a panel of human tumor cell lines	ChEMBL.	16078843

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

PubChem: 11738603

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 332688