Detailed information for compound 939087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.504 | Formula: C22H34O2
  • H donors: 0 H acceptors: 1 LogP: 4.61 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCCO1)C)C
  • InChi: 1S/C22H34O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h15,17-19H,3-14H2,1-2H3/t15?,17-,18+,19+,20+,21+,22+/m1/s1
  • InChiKey: FIXYHCKZCXMIME-AQJCEEDJSA-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 Steroid 5-alpha-reductase Starlite/ChEMBL References
Rattus norvegicus Androgen Receptor 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
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 329 aa 23.1 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 238 aa 25.6 %
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 33.1 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 239 aa 21.8 %
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase Steroid 5-alpha-reductase   254 aa 255 aa 36.1 %
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 32.7 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 226 aa 36.7 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 249 aa 34.9 %
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Steroid 5-alpha-reductase   254 aa 283 aa 29.7 %
Loa Loa (eye worm) hypothetical protein Steroid 5-alpha-reductase   254 aa 218 aa 45.9 %
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 %
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 334 aa 25.1 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 211 aa 29.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Tolloid protein 1 0.0284 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3725 1 1
Echinococcus multilocularis fibrillin 1 0.0284 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0391 0.0313 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0391 0.0313 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1044 0.221 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1044 0.221 1
Toxoplasma gondii PAN domain-containing protein 0.1637 0.3933 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0391 0.0313 0.0313
Toxoplasma gondii PAN domain-containing protein 0.1637 0.3933 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0391 0.0313 0.5
Loa Loa (eye worm) hypothetical protein 0.1044 0.221 0.221
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.3725 1 1
Echinococcus granulosus laminin 0.0284 0 0.5
Brugia malayi Trypsin family protein 0.1044 0.221 0.221
Echinococcus multilocularis Tolloid protein 1 0.0284 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.0313 0.0313
Onchocerca volvulus 0.0888 0.1757 0.7949
Loa Loa (eye worm) hypothetical protein 0.1044 0.221 0.221
Onchocerca volvulus 0.1044 0.221 1
Echinococcus multilocularis laminin 0.0284 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3725 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.000000023 M In vitro antagonist activity against rat prostatic androgen receptor (AR) ChEMBL. 3783591
IC50 (binding) > 0.000001 M Inhibition of Steroid 5-alpha-reductase from rat prostate 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

No literature references available for this target.

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