Detailed information for compound 83640

Basic information

Technical information
  • TDR Targets ID: 83640
  • Name: (13S,17S)-2-(hydroxymethyl)-13-methyl-6,7,8,9 ,11,12,14,15,16,17-decahydrocyclopenta[a]phen anthrene-3,17-diol
  • MW: 302.408 | Formula: C19H26O3
  • H donors: 3 H acceptors: 3 LogP: 3.57 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc2c(cc1O)CCC1C2CC[C@@]2(C1CC[C@@H]2O)C
  • InChi: 1S/C19H26O3/c1-19-7-6-13-14(16(19)4-5-18(19)22)3-2-11-9-17(21)12(10-20)8-15(11)13/h8-9,13-14,16,18,20-22H,2-7,10H2,1H3/t13?,14?,16?,18-,19-/m0/s1
  • InChiKey: FRBSOYMIYWABCH-VKNYVBBASA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (13S,17S)-13-methyl-2-methylol-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein 0.0358 0.4023 1
Brugia malayi hypothetical protein 0.0125 0.111 0.2759
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.1369 1
Leishmania major hypothetical protein, conserved 0.0219 0.2285 0.568
Onchocerca volvulus 0.0358 0.4023 1
Schistosoma mansoni hypothetical protein 0.0173 0.1709 1
Trypanosoma cruzi hypothetical protein, conserved 0.0219 0.2285 0.568
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.3283 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.3283 1
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0358 0.4023 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.3283 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0 0.5
Toxoplasma gondii exonuclease III APE 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.111 0.2759
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0086 0.0614 0.1526
Trypanosoma brucei phospholipase A1, putative 0.0358 0.4023 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.3283 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.1369 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0219 0.2285 0.568
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0614 0.1526
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.111 0.2759
Onchocerca volvulus 0.0358 0.4023 1
Leishmania major phospholipase A1, putative 0.0358 0.4023 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0086 0.0614 0.0614
Echinococcus multilocularis geminin 0.0173 0.1709 0.1709
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0164 0.1597 0.3969
Onchocerca volvulus Huntingtin homolog 0.0125 0.111 0.1455
Trypanosoma brucei hypothetical protein, conserved 0.0219 0.2285 0.568
Trypanosoma cruzi phospholipase A1, putative 0.0358 0.4023 1
Onchocerca volvulus 0.0358 0.4023 1
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0164 0.1597 0.3969
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Trypanosoma cruzi phospholipase A1, putative 0.0358 0.4023 1
Echinococcus granulosus geminin 0.0173 0.1709 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0086 0.0614 0.3591
Schistosoma mansoni hypothetical protein 0.0173 0.1709 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.3283 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0086 0.0614 0.3591
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.1369 1
Onchocerca volvulus Huntingtin homolog 0.0125 0.111 0.1455

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.0000000103 M Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells ChEMBL. 8627615
EC50 (binding) = 0.000000146 M Affinity for estrogen receptor ChEMBL. 8627615
EC50 (binding) = 0.000000342 M Affinity estrogen receptor of MCF-7 human mammary cancer cells ChEMBL. 8627615
EC50 (functional) = 2.79 nM Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells ChEMBL. 8627615
GI50 (functional) = 23.4 uM Growth inhibitory concentration required against human melanoma UACC-62 cancer cell line ChEMBL. 15456256
GI50 (functional) = 24 uM Growth inhibitory concentration required against human breast MDA-MB-435 cancer cell line ChEMBL. 15456256
GI50 (functional) = 31.6 uM Growth inhibitory concentration required against human ovarian OVCAR-3 cancer cell line ChEMBL. 15456256
GI50 (functional) = 34.7 uM Average concentration required for 50% growth inhibition of human cancer cell line (tested) ChEMBL. 15456256
GI50 (functional) = 38 uM Growth inhibitory concentration required against human CNS SF-539 cancer cell line ChEMBL. 15456256
GI50 (functional) = 63.1 uM Growth inhibitory concentration required for against human renal SN12C cancer cell line ChEMBL. 15456256
GI50 (functional) = 70.8 uM Growth inhibitory concentration required against human prostate DU-145 cancer cell line ChEMBL. 15456256
GI50 (functional) = 72.4 uM Growth inhibitory concentration against human lung cancer HOP-62 cell line ChEMBL. 15456256
GI50 (functional) = 74.1 uM Growth inhibitory concentration against human colon cancer HCT-116 cell line ChEMBL. 15456256
IC50 (functional) = 7.73 uM Inhibitory concentration required against growth of HUVEC cancer cell line ChEMBL. 15456256
IC50 (functional) > 40 uM Inhibitory concentration against bovine tubulin polymerization ChEMBL. 15456256
IC50 (functional) = 99.25 uM Inhibitory concentration against growth of MDA-MB-231 cancer cell line ChEMBL. 15456256
RBA (binding) = 0.68 Relative binding affinity(RBA) of estradiol with respect to compound (using estrogen receptor preparations) ChEMBL. 8627615
RBA (binding) = 1.11 Relative binding affinity for estrogen receptor compared to estradiol ChEMBL. 8627615
Relative activity (functional) = 0.967 Relative induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells compared to estradiol ChEMBL. 8627615

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

2 literature references were collected for this gene.

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