Detailed information for compound 17805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.603 | Formula: C27H38N2O2
  • H donors: 0 H acceptors: 2 LogP: 5.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN([C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(=O)N2C)Cc1ccccc1
  • InChi: 1S/C27H38N2O2/c1-26-16-14-25(31)28(3)23(26)11-9-20-21-10-12-24(27(21,2)15-13-22(20)26)29(18-30)17-19-7-5-4-6-8-19/h4-8,18,20-24H,9-17H2,1-3H3/t20?,21?,22?,23-,24+,26-,27+/m1/s1
  • InChiKey: PIZOWAHAZOYXFC-AHSFVRJSSA-N  


Substructure search Similarity search

Network

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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 steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) Starlite/ChEMBL References
Homo sapiens steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Mycobacterium ulcerans hypothetical protein 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
Leishmania donovani 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 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
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, 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
Leishmania mexicana 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
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 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
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) 259 aa 254 aa 25.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum thymidylate kinase 0.0084 0.0999 1
Trypanosoma brucei RNA helicase, putative 0.0301 0.7663 0.7663
Giardia lamblia Glycogen phosphorylase 0.0217 0.5093 1
Schistosoma mansoni glycogen phosphorylase 0.0217 0.5093 0.5144
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0084 0.0999 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0084 0.0999 0.0946
Trichomonas vaginalis thymidylate kinase, putative 0.0084 0.0999 0.0946
Entamoeba histolytica glycogen phosphorylase, putative 0.0217 0.5093 0.5064
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 1 1
Onchocerca volvulus 0.0062 0.0339 0.0558
Onchocerca volvulus Putative thymidylate kinase 0.0084 0.0999 0.1868
Trypanosoma brucei thymidylate kinase, putative 0.0084 0.0999 0.0999
Schistosoma mansoni hypothetical protein 0.0084 0.0999 0.0961
Entamoeba histolytica Thymidylate kinase, putative 0.0084 0.0999 0.0946
Plasmodium vivax multidomain scavenger receptor, putative 0.0062 0.0339 0.2986
Onchocerca volvulus 0.0062 0.0339 0.0558
Brugia malayi hypothetical protein 0.0062 0.0339 0.0283
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0339 0.0283
Loa Loa (eye worm) glycogen phosphorylase 0.0217 0.5093 0.5064
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0372 0.9845 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0094 0.1311 0.0347
Chlamydia trachomatis glycogen phosphorylase 0.0217 0.5093 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0094 0.1311 1
Schistosoma mansoni thymidylate kinase 0.0084 0.0999 0.0961
Echinococcus granulosus glycogen phosphorylase 0.0217 0.5093 0.5144
Plasmodium falciparum LCCL domain-containing protein 0.0062 0.0339 0.2986
Schistosoma mansoni lipoxygenase 0.0372 0.9845 1
Schistosoma mansoni loxhd1 0.0062 0.0339 0.0287
Echinococcus multilocularis Glycosyl transferase, family 35 0.0217 0.5093 0.5144
Onchocerca volvulus Glycogen phosphorylase homolog 0.0217 0.5093 1
Echinococcus multilocularis RUN 0.0062 0.0339 0.0287
Treponema pallidum thymidylate kinase (tmk) 0.0084 0.0999 0.5
Brugia malayi carbohydrate phosphorylase 0.0217 0.5093 0.5064
Echinococcus granulosus lipoxygenase domain containing protein 0.0062 0.0339 0.0287
Schistosoma mansoni polycystin 1-related 0.0062 0.0339 0.0287
Entamoeba histolytica glycogenphosphorylase, putative 0.0094 0.1311 0.126
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0372 0.9845 1
Schistosoma mansoni thymidylate kinase 0.0084 0.0999 0.0961
Entamoeba histolytica glycogen phosphorylase, putative 0.0094 0.1311 0.126
Echinococcus granulosus lipoxygenase domain containing protein 0.0062 0.0339 0.0287
Trichomonas vaginalis thymidylate kinase, putative 0.0084 0.0999 0.0946
Echinococcus granulosus Polycystic kidney disease protein 0.0062 0.0339 0.0287
Echinococcus multilocularis lipoxygenase domain containing protein 0.0062 0.0339 0.0287
Echinococcus multilocularis Polycystic kidney disease protein 0.0062 0.0339 0.0287
Toxoplasma gondii thymidylate kinase 0.0084 0.0999 0.0946
Entamoeba histolytica glycogen phosphorylase, putative 0.0217 0.5093 0.5064
Giardia lamblia CDC8 0.0084 0.0999 0.1868
Echinococcus granulosus RUN 0.0062 0.0339 0.0287
Schistosoma mansoni rab6-interacting 0.0062 0.0339 0.0287
Loa Loa (eye worm) thymidylate kinase 0.0084 0.0999 0.0946
Schistosoma mansoni lipoxygenase 0.026 0.641 0.6491
Plasmodium vivax thymidylate kinase, putative 0.0084 0.0999 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0062 0.0339 0.0287
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0084 0.0999 0.5
Brugia malayi hypothetical protein 0.0062 0.0339 0.0283
Schistosoma mansoni rab6-interacting 0.0062 0.0339 0.0287
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0377 1 1
Schistosoma mansoni glycogen phosphorylase 0.0094 0.1311 0.128
Echinococcus multilocularis glycogen phosphorylase 0.0217 0.5093 0.5144
Trypanosoma cruzi thymidylate kinase, putative 0.0084 0.0999 0.0946
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.0058 0.0058
Brugia malayi thymidylate kinase 0.0084 0.0999 0.0946
Loa Loa (eye worm) doublecortin family protein 0.0062 0.0339 0.0283
Echinococcus multilocularis glycogen phosphorylase 0.0217 0.5093 0.5144
Mycobacterium ulcerans hypothetical protein 0.0377 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0217 0.5093 0.5064
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0339 0.0283
Schistosoma mansoni hypothetical protein 0.0062 0.0339 0.0287
Trypanosoma brucei thymidylate kinase, putative 0.0084 0.0999 0.0999
Echinococcus granulosus Glycosyl transferase family 35 0.0217 0.5093 0.5144
Trichomonas vaginalis glycogen phosphorylase, putative 0.0217 0.5093 0.5064
Brugia malayi Doublecortin family protein 0.0062 0.0339 0.0283
Schistosoma mansoni hypothetical protein 0.0301 0.7663 0.777
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0377 1 1
Echinococcus granulosus glycogen phosphorylase 0.0217 0.5093 0.5144
Echinococcus granulosus thymidylate kinase 0.0084 0.0999 0.0961
Entamoeba histolytica glycogen phosphorylase, putative 0.0094 0.1311 0.126
Schistosoma mansoni glycogen phosphorylase 0.0217 0.5093 0.5144
Echinococcus multilocularis thymidylate kinase 0.0084 0.0999 0.0961
Loa Loa (eye worm) hypothetical protein 0.0377 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0377 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0377 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.63 nM In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells ChEMBL. 7707319
IC50 (binding) = 5.63 nM In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells ChEMBL. 7707319
IC50 (binding) > 100 nM In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells ChEMBL. 7707319
IC50 (binding) > 100 nM In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells ChEMBL. 7707319

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

Bibliographic References

1 literature reference was collected for this gene.

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