Detailed information for compound 939401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.585 | Formula: C24H39N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CNN1C(=O)CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)N(CC)CC)C)C
  • InChi: 1S/C24H39N3O3/c1-5-26(6-2)22(30)19-9-8-17-16-7-10-20-24(4,18(16)11-13-23(17,19)3)14-12-21(29)27(20)25-15-28/h15-20H,5-14H2,1-4H3,(H,25,28)/t16-,17-,18-,19+,20+,23-,24+/m0/s1
  • InChiKey: MVNRPTIOUIIGIL-ZOGIJGBBSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Androgen Receptor Starlite/ChEMBL References
Rattus norvegicus Steroid 5-alpha-reductase 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
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 239 aa 21.8 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 238 aa 25.6 %
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 334 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Steroid 5-alpha-reductase   254 aa 218 aa 45.9 %
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Steroid 5-alpha-reductase   254 aa 283 aa 29.7 %
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 33.1 %
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Steroid 5-alpha-reductase   254 aa 283 aa 29.7 %
Leishmania mexicana 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 435 aa 22.3 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 226 aa 36.7 %
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 32.7 %
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase Steroid 5-alpha-reductase   254 aa 255 aa 36.1 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 211 aa 29.9 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 249 aa 34.9 %
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 329 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans orotate phosphoribosyltransferase 0.0114 0.1406 0.1406
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0114 0.1406 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Onchocerca volvulus 0.0488 1 1
Entamoeba histolytica hypothetical protein 0.0053 0 0.5
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0488 1 1
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Echinococcus granulosus adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Mycobacterium ulcerans adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Schistosoma mansoni uracil phosphoribosyltransferase 0.0114 0.1406 0.1406
Trichomonas vaginalis ribose-phosphate pyrophosphokinase, putative 0.0114 0.1406 0.1406
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Mycobacterium ulcerans hypothetical protein 0.0114 0.1406 0.1406
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0488 1 1
Leishmania major adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0114 0.1406 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0053 0 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0053 0 0.5
Echinococcus granulosus uridine 5' monophosphate synthase 0.0114 0.1406 0.1406
Onchocerca volvulus Adenine phosphoribosyltransferase homolog 0.0114 0.1406 0.1406
Brugia malayi orotate phosphoribosyltransferase family protein 0.0114 0.1406 0.1406
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0114 0.1406 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0488 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0053 0 0.5
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Giardia lamblia Guanine phosphoribosyltransferase 0.0488 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0114 0.1406 0.1406
Treponema pallidum adenine phosphoribosyltransferase 0.0114 0.1406 0.5
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0488 1 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0374 0.7373 1
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0114 0.1406 0.5
Toxoplasma gondii orotate phosphoribosyltransferase 0.0114 0.1406 0.1406
Brugia malayi Adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Giardia lamblia Adenine phosphoribosyltransferase 0.0114 0.1406 0.1406
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0488 1 1
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0114 0.1406 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Mycobacterium ulcerans bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase 0.0114 0.1406 0.1406
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0488 1 1
Leishmania major xanthine phosphoribosyltransferase 0.0488 1 1
Treponema pallidum hypothetical protein 0.0114 0.1406 0.5
Trichomonas vaginalis Ribose-phosphate pyrophosphokinase, putative 0.0114 0.1406 0.1406
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0114 0.1406 0.1406
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0114 0.1406 0.1406
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0114 0.1406 0.1406
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0114 0.1406 0.1406
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0374 0.7373 1
Plasmodium falciparum orotate phosphoribosyltransferase 0.0114 0.1406 0.1406
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0488 1 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0488 1 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0114 0.1406 0.1406
Mycobacterium ulcerans amidophosphoribosyltransferase 0.0114 0.1406 0.1406

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0000004 M In vitro inhibitory activity against rat prostatic steroid 5-alpha-reductase ChEMBL. 3783591
IC50 (functional) > 0.00001 M In vitro antagonist activity against rat prostatic androgen receptor (AR) ChEMBL. 3783591
IC50 ratio (binding) > 6 Ratio of IC50 to that of 10x compound against Steroid 5-alpha-reductase ChEMBL. 3783591

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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