Detailed information for compound 1132226

Basic information

Technical information
  • TDR Targets ID: 1132226
  • Name: N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-tri methyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-do decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(p henylmethyl)formamide
  • 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]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[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-/m0/s1
  • InChiKey: PIZOWAHAZOYXFC-YXRHCOCTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-7-keto-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(benzyl)formamide
  • N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(phenylmethyl)methanamide

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

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 31.6 % Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 0.3 uM after 7 hrs ChEMBL. 19772289
Inhibition (binding) = 77.6 % Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 3 uM after 7 hrs ChEMBL. 19772289

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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