Detailed information for compound 165885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 653.764 | Formula: C38H43N3O7
  • H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(Oc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O)CCN1CCN(CC1)c1ccccc1OC
  • InChi: 1S/C38H43N3O7/c1-45-30-17-13-28(14-18-30)34(21-22-40-23-25-41(26-24-40)33-9-4-6-11-36(33)46-2)48-31-19-15-29(16-20-31)38(44)39-32-8-3-5-10-35(32)47-27-7-12-37(42)43/h3-6,8-11,13-20,34H,7,12,21-27H2,1-2H3,(H,39,44)(H,42,43)
  • InChiKey: SWSPNKVLDQNLHI-UHFFFAOYSA-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
Homo sapiens adrenoceptor alpha 1A 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
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 33.1 %
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 249 aa 34.9 %
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Steroid 5-alpha-reductase   254 aa 283 aa 29.7 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 238 aa 25.6 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 226 aa 36.7 %
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 334 aa 25.1 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase   254 aa 239 aa 21.8 %
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 284 aa 32.7 %
Loa Loa (eye worm) hypothetical protein Steroid 5-alpha-reductase   254 aa 218 aa 45.9 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase   254 aa 211 aa 29.9 %
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Steroid 5-alpha-reductase   254 aa 283 aa 29.7 %
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 329 aa 23.1 %
Leishmania mexicana 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Steroid 5-alpha-reductase   254 aa 435 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum polyprenol reductase, putative 0.0053 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0222 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0053 0 0.5
Entamoeba histolytica hypothetical protein 0.0053 0 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0222 1 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0053 0 0.5
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0053 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0222 1 1
Plasmodium vivax polyprenol reductase, putative 0.0053 0 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0053 0 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0053 0 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0222 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0222 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.0053 0 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0053 0 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibitory activity against prostatic 5-alpha reductase in Sprague-Dawley rat ChEMBL. 9873656
IC50 (binding) = 0.17 uM Inhibitory activity against prostatic 5-alpha reductase in Sprague-Dawley rat ChEMBL. 9873656
Kd (binding) = 6.7 Inhibition of phenylephrine-induced contractions in white rabbit prostate. ChEMBL. 9873656
pA2 (binding) = 6.7 Inhibition of phenylephrine-induced contractions in white rabbit prostate. ChEMBL. 9873656

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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