TDR Targets

Basic information

Technical information

TDR Targets ID: 176077
Name: (10R,13S,17S)-N-tert-butyl-10,13-dimethyl-3-o xo-4-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,1 5,16,17-dodecahydrocyclopenta[a]phenanthrene- 17-carboxamide
MW: 439.554 | Formula: C25H36F3NO2
H donors: 1 H acceptors: 2 LogP: 5.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC[C@]2(C(=C1C(F)(F)F)CCC1C2CC[C@]2(C1CC[C@@H]2C(=O)NC(C)(C)C)C)C
InChi: 1S/C25H36F3NO2/c1-22(2,3)29-21(31)18-9-8-15-14-6-7-17-20(25(26,27)28)19(30)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,29,31)/t14?,15?,16?,18-,23-,24+/m1/s1
InChiKey: VEYYQTYTWHFDDG-SRTCYYMSSA-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

(10R,13S,17S)-N-tert-butyl-3-keto-10,13-dimethyl-4-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.2973	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Entamoeba histolytica	hypothetical protein	0.0221	0.0752	0.0552
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0821	0.6163	0.6078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0221	0.0752	0.194
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0221	0.0752	0.0547
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0505	0.331	0.8543
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0505	0.331	0.3163
Trypanosoma cruzi	target of rapamycin kinase 3	0.0468	0.2974	0.2974
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0205	0.0602	0.0395
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0389	0.2261	0.6125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.2973	0.7672
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0468	0.2974	0.7563
Loa Loa (eye worm)	hypothetical protein	0.033	0.1728	0.3184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.2551	0.6584
Entamoeba histolytica	protein kinase rad3, putative	0.0221	0.0752	0.0552
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0296	0.1426	0.3679
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0205	0.0602	0.1554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0296	0.1426	0.3679
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0248	0.0994	0.1446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0505	0.331	0.8543
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0221	0.0752	0.0547
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.2973	0.7672
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0221	0.0752	0.0752
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0505	0.331	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0505	0.331	0.6602
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0205	0.0602	0.0395
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0296	0.1426	0.3679
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.033	0.1728	0.1546
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0205	0.0602	0.1144
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0264	0.1135	0.2913
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0221	0.0752	0.1548
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0505	0.331	0.8473
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0458	0.2888	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.0752	0.1385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0405	0.2413	0.6686
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1246	1	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0221	0.0752	0.0547
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.033	0.1728	0.1546
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0505	0.331	0.8543
Trichomonas vaginalis	PIKK family atypical protein kinase	0.043	0.2636	0.6804
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0568	0.3875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0405	0.2413	0.6227
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0306	0.1511	0.3899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Trichomonas vaginalis	PIKK family atypical protein kinase	0.043	0.2636	0.6804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.2551	0.6584
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.047	0.2995	0.2995
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1246	1	1
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.033	0.1728	0.1546
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0505	0.331	0.3163
Trichomonas vaginalis	conserved hypothetical protein	0.0162	0.0216	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0415	0.0765
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0221	0.0752	0.0547
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.2214	0.5713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.2551	0.6584
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1246	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0383	0.2214	0.5505
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1246	1	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0505	0.331	0.3163
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0568	0.3875	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0387	0.2244	0.6061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0221	0.0752	0.194
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0345	0.1869	0.4824
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.255	0.6581
Echinococcus multilocularis	serine protein kinase ATM	0.0221	0.0752	0.0547
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0345	0.1869	0.4824
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0821	0.6163	0.6078
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0205	0.0602	0.0602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.2214	0.5713
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0221	0.0752	0.0752
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.047	0.2995	0.2841
Echinococcus granulosus	serine protein kinase ATM	0.0221	0.0752	0.0547
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.255	0.6581
Loa Loa (eye worm)	phosphatidylinositol 3	0.0505	0.331	0.6098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0415	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0968	0.1783
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0505	0.331	0.331
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.047	0.2995	0.773
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.047	0.2995	0.2995
Entamoeba histolytica	hypothetical protein	0.0389	0.2261	0.6125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.2973	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.047	0.2995	0.773
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0505	0.331	0.6602
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0221	0.0752	0.0547
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.2551	0.6584
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0329	0.1727	0.4456
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.047	0.2995	0.773
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.047	0.2995	0.8837
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0283	0.1305	0.3046
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0505	0.331	0.3163
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0245	0.0968	0.1011
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0468	0.2974	0.4578
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.1848	0.477
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0505	0.331	0.331
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0351	0.1922	0.1743
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0221	0.0752	0.0547
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0505	0.331	0.8473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.2973	0.7672
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1246	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.2888	0.7452
Loa Loa (eye worm)	hypothetical protein	0.014	0.0021	0.0039
Giardia lamblia	GTOR	0.0505	0.331	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0568	0.3875	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0205	0.0602	0.1554
Loa Loa (eye worm)	phosphatidylinositol 3	0.0568	0.3875	0.7138
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0216	0.0398
Loa Loa (eye worm)	phosphatidylinositol 3	0.074	0.5428	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0821	0.6163	0.6078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.2214	0.5713
Trichomonas vaginalis	conserved hypothetical protein	0.0245	0.0968	0.2497
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0421	0.255	0.6581
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0505	0.331	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0205	0.0602	0.1554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.2214	0.5713

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 20.2 nM	Compound was evaluated in vitro for inhibitory activity against Steroid 5-alpha-reductase by using enzymic kinetics method	ChEMBL.	No reference
Ki (binding)	= 20.9 nM	Compound was evaluated in vitro for inhibitory activity against Steroid 5-alpha-reductase by using isotope method	ChEMBL.	No reference

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: 10388497

Bibliographic References

No literature references available for this target.

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Detailed information for compound 176077