Detailed information for compound 935244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.65 | Formula: C30H40N2O3
  • H donors: 0 H acceptors: 3 LogP: 5.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CC1=C(n2cncc2)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C1CCCCC1)C
  • InChi: 1S/C30H40N2O3/c1-29-12-10-23(35-28(34)20-6-4-3-5-7-20)17-22(29)8-9-24-25(29)11-13-30(2)26(24)16-21(18-33)27(30)32-15-14-31-19-32/h8,14-15,18-20,23-26H,3-7,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1
  • InChiKey: KJMWENAFWHKSFP-HURDLCFYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis 0.0397 0.1033 0.268
Entamoeba histolytica hypothetical protein 0.0409 0.1073 0.7652
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.0019 0.0138
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.012 0.0154 0.1086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0086 0.0612
Entamoeba histolytica fatty acid elongase, putative 0.0418 0.11 0.7844
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0073 0.0002 0.0017
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3215 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0093 0.0068 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.012 0.0154 0.1086
Schistosoma mansoni tyrosine kinase 0.0688 0.1961 0.5095
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0334 0.0835 0.2165
Entamoeba histolytica fatty acid elongase, putative 0.0418 0.11 0.7844
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0202 0.0415 0.1074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.0019 0.0138
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0512 0.1401 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0409 0.1073 0.7652
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.012 0.0154 0.1086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Echinococcus granulosus epidermal growth factor receptor 0.0688 0.1961 0.5095
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0073 0.0002 0.0017
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0176 0.0331 0.0854
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.0105 0.0751
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0086 0.0612
Schistosoma mansoni tyrosine kinase 0.1281 0.3847 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0077 0.0017 0.0124
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0512 0.1401 0.3638
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0354 0.0898 0.6405
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0176 0.0331 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0176 0.0331 0.2361
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.012 0.0154 0.0395
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0154 0.1101
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.012 0.0154 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0176 0.0331 0.2348
Schistosoma mansoni tyrosine kinase 0.0409 0.1074 0.2786
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0154 0.1101
Trypanosoma cruzi target of rapamycin kinase 3 0.0099 0.0086 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Brugia malayi Protein kinase domain containing protein 0.0409 0.1074 0.2786
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0176 0.0331 0.2348
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0512 0.1401 1
Brugia malayi Furin-like cysteine rich region family protein 0.1281 0.3847 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3215 1 0.5
Schistosoma mansoni tyrosine kinase 0.0409 0.1074 0.2786
Entamoeba histolytica fatty acid elongase, putative 0.0418 0.11 0.7844
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0099 0.0086 0.55
Schistosoma mansoni tyrosine kinase 0.0681 0.1938 0.5035
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.012 0.0154 0.4625
Loa Loa (eye worm) TK/INSR protein kinase 0.0409 0.1074 0.2786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.0019 0.0138
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0715 0.2045 0.5313
Schistosoma mansoni tyrosine kinase 0.0688 0.1961 0.5095
Echinococcus multilocularis insulin receptor 0.0409 0.1074 0.2786
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0176 0.0331 1
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0125 0.0169 0.0354
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0044 0.0313
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0086 0.0612
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0231 0.0506 0.3601
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0154 0.0262 0.1853
Loa Loa (eye worm) phosphatidylinositol 3 0.0154 0.0262 0.0674
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0154 0.1101
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3215 1 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.1281 0.3847 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0688 0.1961 0.5095
Entamoeba histolytica fatty acid elongase, putative 0.0418 0.11 0.7844
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3215 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0418 0.11 0.7844
Echinococcus granulosus epidermal growth factor receptor 0.1281 0.3847 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0409 0.1074 0.2786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0077 0.0017 0.0124
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0512 0.1401 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.012 0.0154 0.1086
Loa Loa (eye worm) phosphatidylinositol 3 0.0612 0.1717 0.4459
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0176 0.0331 0.2361
Loa Loa (eye worm) hypothetical protein 0.0334 0.0835 0.2165
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.012 0.0154 0.4625
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0176 0.0331 0.2361
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.012 0.0154 0.0395
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0512 0.1401 1
Echinococcus granulosus insulin receptor 0.0409 0.1074 0.2786
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0409 0.1074 0.2786
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0176 0.0331 0.0854
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0086 0.0612
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0073 0.0002 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0.0068 0.0488
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0715 0.2045 0.5313
Echinococcus multilocularis epidermal growth factor receptor 0.0688 0.1961 0.5095
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0099 0.0086 0.2544
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.012 0.0154 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0491 0.1332 0.9505
Schistosoma mansoni tyrosine kinase 0.0681 0.1938 0.5035
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0512 0.1401 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0251 0.0569 1
Schistosoma mansoni tyrosine kinase 0.0681 0.1938 0.5035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.0037 0.0261
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.012 0.0154 0.0395
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3215 1 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0512 0.1401 1
Echinococcus multilocularis epidermal growth factor receptor 0.1281 0.3847 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0715 0.2045 0.5313
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3215 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.0338 0.0873
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0354 0.0898 0.6405
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3215 1 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.012 0.0154 0.0395
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0086 0.0612
Loa Loa (eye worm) phosphatidylinositol 3 0.012 0.0154 0.0395
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0334 0.0835 0.2165
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0334 0.0835 0.2165

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone ChEMBL. 25261928
IC50 (binding) = 300 uM Inhibition of rat liver 5alpha-reductase type 1 assessed as conversion of [3H]testosterone to dihydrotestosterone ChEMBL. 25261928
RBA (binding) Displacement of [3H]MIB from rat prostate cytosol androgen receptor at 1x10'-10 to 1x10'-7 M relative to control ChEMBL. 25261928

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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