Detailed information for compound 1464540

Basic information

Technical information
  • TDR Targets ID: 1464540
  • Name: (8R,9S,13S,14S,17S)-4-(aminomethyl)-13-methyl -6,7,8,9,11,12,14,15,16,17-decahydrocyclopent a[a]phenanthrene-3,17-diol
  • MW: 301.423 | Formula: C19H27NO2
  • H donors: 3 H acceptors: 2 LogP: 3.31 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
  • InChi: 1S/C19H27NO2/c1-19-9-8-13-11-4-6-17(21)15(10-20)12(11)2-3-14(13)16(19)5-7-18(19)22/h4,6,13-14,16,18,21-22H,2-3,5,7-10,20H2,1H3/t13-,14-,16+,18+,19+/m1/s1
  • InChiKey: KNGPSVFXRQOIMN-AFTVQHQSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis Arginase, putative 0.2502 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1222 0.1983 0.1197
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1518 0.3836 1
Giardia lamblia Rab geranylgeranyltransferase 0.1222 0.1983 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.1518 0.3836 0.3231
Trichomonas vaginalis conserved hypothetical protein 0.2502 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1222 0.1983 0.1983
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1222 0.1983 0.1197
Leishmania major arginase 0.2502 1 1
Loa Loa (eye worm) hypothetical protein 0.1222 0.1983 0.3703
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.1518 0.3836 0.3231
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1222 0.1983 0.1197
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1222 0.1983 0.3703
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1222 0.1983 0.1983
Plasmodium falciparum arginase 0.2502 1 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1048 0.0894 0.0894
Leishmania major farnesyltransferase beta subunit 0.1048 0.0894 0.0863
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1048 0.0894 0.0894
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1518 0.3836 0.3231
Trypanosoma cruzi protein farnesyltransferase, putative 0.1048 0.0894 1
Trichomonas vaginalis conserved hypothetical protein 0.2502 1 1
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1048 0.0894 0.0894
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1048 0.0894 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.1518 0.3836 0.3231
Trypanosoma cruzi protein farnesyltransferase, putative 0.1048 0.0894 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1518 0.3836 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1222 0.1983 0.1983
Plasmodium vivax arginase, putative 0.2502 1 1
Entamoeba histolytica Arginase, putative 0.2502 1 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1048 0.0894 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1222 0.1983 0.1197
Echinococcus multilocularis arginase 2, mitochondrial 0.2502 1 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1222 0.1983 0.1197
Schistosoma mansoni arginase 0.2502 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1518 0.3836 0.3836
Echinococcus granulosus arginase 2 mitochondrial 0.2502 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1048 0.0894 0.0894
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1048 0.0894 0.0894
Echinococcus multilocularis 0.2502 1 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.1222 0.1983 0.3703
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1518 0.3836 0.3231
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1048 0.0894 0.0894
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1222 0.1983 0.1197

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) M Affintiy for estrogen receptor of human MCF-7 cells at 10e-5 M; No measurable binding ChEMBL. 9371241
Inhibition (binding) = 4 % Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate at 50 uM by fluorescence assay ChEMBL. 21925885

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.