Detailed information for compound 981601

Basic information

Technical information
  • TDR Targets ID: 981601
  • Name: (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1 ,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclop enta[a]phenanthrene-17,5'-oxolane]-2',3,6-tri one
  • MW: 358.471 | Formula: C22H30O4
  • H donors: 0 H acceptors: 3 LogP: 2.6 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
  • InChi: 1S/C22H30O4/c1-20-7-3-13(23)11-17(20)18(24)12-14-15(20)4-8-21(2)16(14)5-9-22(21)10-6-19(25)26-22/h14-17H,3-12H2,1-2H3/t14-,15+,16+,17?,20-,21+,22-/m1/s1
  • InChiKey: IADLZBYSIQTFDE-OFKKEXNSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3,6-trione

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 lysine specific demethylase 6a 0.0016 0.013 0.0093
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0689 0.1157
Brugia malayi jmjC domain containing protein 0.0016 0.013 0.0122
Brugia malayi hypothetical protein 0.0508 0.5954 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.1707 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0016 0.013 0.0093
Echinococcus multilocularis calcium release activated calcium channel 0.0508 0.5954 0.5939
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.0665 0.1061
Schistosoma mansoni inositol monophosphatase 0.0039 0.0394 0.0661
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0314 0.0527
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Echinococcus multilocularis phd:f box containing protein 0.0016 0.013 0.0093
Echinococcus granulosus cpg binding protein 0.0032 0.0312 0.0464
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.0665 0.063
Brugia malayi hypothetical protein 0.0464 0.5433 0.9116
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0314 0.0527
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0705 0.1184
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.3563 1
Loa Loa (eye worm) runx1 0.0058 0.0625 0.096
Loa Loa (eye worm) hypothetical protein 0.0508 0.5954 1
Echinococcus granulosus jumonji domain containing 1A 0.0016 0.013 0.0156
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0018 0.015 0.0191
Schistosoma mansoni jumonji domain containing protein 0.0016 0.013 0.0218
Loa Loa (eye worm) hypothetical protein 0.0032 0.0314 0.0432
Brugia malayi jmjC domain containing protein 0.0062 0.0665 0.103
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0689 0.1157
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Echinococcus granulosus phd:f box containing protein 0.0016 0.013 0.0156
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0394 0.1065
Loa Loa (eye worm) hypothetical protein 0.0016 0.013 0.012
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0292 0.0394
Loa Loa (eye worm) inositol-1 0.0039 0.0394 0.0567
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0394 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0059 0.0022
Brugia malayi CXXC zinc finger family protein 0.003 0.0292 0.0397
Echinococcus multilocularis cpg binding protein 0.0032 0.0312 0.0276
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.2526 0.4185
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0016 0.013 0.0218
Echinococcus granulosus JmjC domain containing protein 4 0.0016 0.013 0.0156
Schistosoma mansoni jumonji domain containing protein 0.0062 0.0665 0.1117
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0689 0.2521
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0689 0.2247
Schistosoma mansoni cpg binding protein 0.0032 0.0312 0.0524
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0394 0.1065
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0314 0.0277
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0037 0.0063
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0394 0.4719
Loa Loa (eye worm) hypothetical protein 0.0016 0.013 0.012
Schistosoma mansoni lozenge 0.0058 0.0625 0.1049
Echinococcus multilocularis Protein lozenge 0.0058 0.0625 0.059
Onchocerca volvulus 0.0032 0.0314 0.0042
Brugia malayi jmjC domain containing protein 0.0016 0.013 0.0122
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Echinococcus granulosus calcium release activated calcium channel 0.0508 0.5954 1
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0394 0.0602
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0314 0.0467
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0686 0.1063
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0314 0.0277
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.013 0.012
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.3563 1
Onchocerca volvulus 0.0249 0.2883 0.5041
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0394 0.4719
Schistosoma mansoni protein phosphatase 2C 0.0016 0.013 0.0218
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0689 0.0654
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0018 0.015 0.0113
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0686 0.1151
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0624 0.8843
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0689 0.2247
Brugia malayi Pre-SET motif family protein 0.0032 0.0314 0.0434
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Echinococcus granulosus dnaJ subfamily B 0.0429 0.5012 0.8408
Brugia malayi Pre-SET motif family protein 0.0219 0.2526 0.4186
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.1707 1
Schistosoma mansoni cpg binding protein 0.003 0.0292 0.049
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.013 0.012
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0314 0.3285
Schistosoma mansoni hypothetical protein 0.0429 0.5012 0.8418
Brugia malayi Inositol-1 0.0039 0.0394 0.057
Schistosoma mansoni inositol monophosphatase 0.0039 0.0394 0.0661
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0689 0.2247
Brugia malayi jmjC domain containing protein 0.0063 0.0686 0.1065
Schistosoma mansoni Protein orai-1 0.0508 0.5954 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0689 1
Echinococcus granulosus lysine specific demethylase 6a 0.0016 0.013 0.0156
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0689 0.1101
Echinococcus multilocularis jumonji domain containing 1A 0.0016 0.013 0.0093
Echinococcus multilocularis dnaJ subfamily B 0.0429 0.5012 0.4993
Loa Loa (eye worm) hypothetical protein 0.0016 0.013 0.012
Giardia lamblia Fructose-bisphosphate aldolase 0.0306 0.3563 0.5
Loa Loa (eye worm) hypothetical protein 0.0464 0.5433 0.9116
Brugia malayi jmjC domain containing protein 0.0016 0.013 0.0122
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0394 0.0358
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.1707 1
Echinococcus granulosus lysine specific demethylase 5A 0.0063 0.0686 0.1095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Trichomonas vaginalis set domain proteins, putative 0.0249 0.2883 0.8083
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0394 0.5
Plasmodium vivax SET domain protein, putative 0.0032 0.0314 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0394 0.1065
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0394 1
Schistosoma mansoni cpg binding protein 0.0032 0.0312 0.0524
Treponema pallidum fructose-bisphosphate aldolase 0.0306 0.3563 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0314 0.0527
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0059 0.0037
Plasmodium falciparum JmjC domain-containing protein, putative 0.0016 0.013 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0689 1
Brugia malayi jmjC domain containing protein 0.0016 0.013 0.0122
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0686 0.1151
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.013 0.012
Onchocerca volvulus 0.0464 0.5433 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.3563 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.5433 0.9116
Schistosoma mansoni Protein orai-1 0.0508 0.5954 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0314 0.0527
Schistosoma mansoni phd/f-box containing protein 0.0016 0.013 0.0218
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.0665 0.063
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0292 0.043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0394 1
Schistosoma mansoni phosphatidylserine receptor 0.0016 0.013 0.0218

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 14 % Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone at 0.3 uM after 18 hrs ChEMBL. 18472187
Inhibition (binding) = 28 % The compound was tested at a concentration of 1 uM for inhibitory activity against 17 beta-hydroxysteroid dehydrogenase from human placental microsomes ChEMBL. 7473580
Inhibition (binding) = 45 % Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone at 3 uM after 18 hrs ChEMBL. 18472187

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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