TDR Targets

Basic information

Technical information

TDR Targets ID: 1801826
Name: (1S,3aS,3bS,9aR,9bS,11aS)-6-bromo-N,N-diethyl -9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b ,10,11-dodecahydrocyclopenta[i]phenanthridine -1-carboxamide
MW: 451.44 | Formula: C23H35BrN2O2
H donors: 1 H acceptors: 2 LogP: 4.76 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CNC2=C(C(=O)CC[C@]12C)Br)CC
InChi: 1S/C23H35BrN2O2/c1-5-26(6-2)21(28)17-8-7-15-14-13-25-20-19(24)18(27)10-12-23(20,4)16(14)9-11-22(15,17)3/h14-17,25H,5-13H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1
InChiKey: YOMGNBYFVXLGMB-FIIPNDBVSA-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

(1S,3aS,3bS,9aR,9bS,11aS)-6-bromo-N,N-diethyl-7-keto-9a,11a-dimethyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2)	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128852	All targets in OG5_128852
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Leishmania mexicana	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	Get druggable targets OG5_128852	All targets in OG5_128852
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128852	All targets in OG5_128852
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	Get druggable targets OG5_128852	All targets in OG5_128852
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Leishmania braziliensis	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	Get druggable targets OG5_128852	All targets in OG5_128852
Entamoeba histolytica	steroid 5-alpha reductase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Leishmania infantum	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	Get druggable targets OG5_128852	All targets in OG5_128852
Trypanosoma brucei gambiense	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Leishmania donovani	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	Get druggable targets OG5_128852	All targets in OG5_128852
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	Get druggable targets OG5_128852	All targets in OG5_128852
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	Get druggable targets OG5_128852	All targets in OG5_128852
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	Get druggable targets OG5_128852	All targets in OG5_128852
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	Get druggable targets OG5_128852	All targets in OG5_128852

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Synaptic glycoprotein SC2	steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2)	254 aa	208 aa	28.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.009	0.009
Trypanosoma cruzi	hypothetical protein, conserved	0.1305	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0037	0.0014
Entamoeba histolytica	hypothetical protein	0.0027	0.0037	0.0106
Trypanosoma cruzi	hypothetical protein, conserved	0.0025	0.0024	0.0024
Trypanosoma brucei	lipase domain protein, putative	0.1305	1	1
Trichomonas vaginalis	lipase containing protein, putative	0.1305	1	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0027	0.0037	0.0014
Leishmania major	lipase, putative	0.0025	0.0024	0.0024
Trypanosoma cruzi	Lipase (class 3), putative	0.0025	0.0024	0.0024
Brugia malayi	Lipase family protein	0.0025	0.0024	0.0024
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0189	0.1301	0.1301
Mycobacterium ulcerans	hypothetical protein	0.0189	0.1301	1
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Onchocerca volvulus		0.0027	0.0037	0.0014
Leishmania major	lipase, putative;with=GeneDB:LinJ31_V3.0860	0.0025	0.0024	0.0024
Brugia malayi	Lipase family protein	0.0025	0.0024	0.0024
Leishmania major	hypothetical protein, unknown function	0.0025	0.0024	0.0024
Giardia lamblia	Synaptic glycoprotein SC2	0.0027	0.0037	1
Brugia malayi	Lipase family protein	0.0025	0.0024	0.0024
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0027	0.0037	0.0106
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0189	0.1301	0.1301
Onchocerca volvulus		0.1305	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1305	1	1
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0027	0.0037	1
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Leishmania major	hypothetical protein, conserved	0.0025	0.0024	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0037	0.0014
Trypanosoma cruzi	Triglyceride lipase, putative	0.0025	0.0024	0.0024
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.1305	1	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1301	0.1301
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0027	0.0037	0.0106
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0027	0.0037	0.0037
Leishmania major	lipase domain protein, putative	0.0025	0.0024	0.0024
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0027	0.0037	0.0106
Loa Loa (eye worm)	lipase	0.0025	0.0024	0.0024
Brugia malayi	Cytochrome P450 family protein	0.0033	0.009	0.009
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.1305	1	1
Leishmania major	lipase precursor-like protein	0.0025	0.0024	0.0024
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0027	0.0037	0.0014
Plasmodium vivax	polyprenol reductase, putative	0.0027	0.0037	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0027	0.0037	0.0014
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0189	0.1301	1
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Trichomonas vaginalis	lipase containing protein, putative	0.1305	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0037	0.0037
Trypanosoma cruzi	lipase-like protein, putative	0.0025	0.0024	0.0024
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0027	0.0037	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0189	0.1301	0.128
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0189	0.1301	0.128
Leishmania major	hypothetical protein, conserved	0.1305	1	1
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0027	0.0037	0.0014
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0189	0.1301	0.1301
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0037	0.0037
Loa Loa (eye worm)	lipase	0.0025	0.0024	0.0024
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0027	0.0037	0.0037
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0189	0.1301	0.1301
Trypanosoma brucei	lipase domain protein, putative	0.0025	0.0024	0.0024
Brugia malayi	Synaptic glycoprotein SC2	0.0027	0.0037	0.0037
Leishmania major	class 3 lipase, putative	0.0025	0.0024	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0025	0.0024	0.0024
Echinococcus granulosus	synaptic glycoprotein sc2	0.0027	0.0037	0.0014
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0189	0.1301	0.1301
Plasmodium falciparum	polyprenol reductase, putative	0.0027	0.0037	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0027	0.0037	0.0014
Leishmania major	hypothetical protein, conserved	0.0025	0.0024	0.0024
Brugia malayi	Lipase family protein	0.0025	0.0024	0.0024
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0027	0.0037	0.0014
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0189	0.1301	1
Leishmania major	hypothetical protein, conserved	0.0025	0.0024	0.0024
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Trypanosoma brucei	Lipase (class 3), putative	0.0025	0.0024	0.0024
Trypanosoma cruzi	lipase domain protein, putative	0.0025	0.0024	0.0024
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0027	0.0037	1
Trypanosoma brucei	lipase domain protein, putative	0.1305	1	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0189	0.1301	0.128
Trypanosoma brucei	hypothetical protein, conserved	0.0025	0.0024	0.0024
Loa Loa (eye worm)	lipase	0.1305	1	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0027	0.0037	1
Trypanosoma brucei	triacylglycerol lipase, putative	0.0025	0.0024	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0025	0.0024	0.0024
Trypanosoma brucei	lipase, putative	0.0025	0.0024	0.0024
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0027	0.0037	0.0014
Trypanosoma brucei	lipase-like protein, putative	0.0025	0.0024	0.0024
Trypanosoma cruzi	lipase, putative	0.0025	0.0024	0.0024
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0027	0.0037	0.0106
Leishmania major	hypothetical protein, unknown function	0.0025	0.0024	0.0024
Trypanosoma cruzi	lipase domain protein, putative	0.0025	0.0024	0.0024
Trypanosoma brucei	Triglyceride lipase, putative	0.0025	0.0024	0.0024
Trypanosoma brucei	Triglyceride lipase, putative	0.0025	0.0024	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3222	Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2	ChEMBL.	No reference
IC50 (binding)	= 2.1 nM	Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2	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

ChEMBL: CHEMBL2282659

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1801826