Detailed information for compound 83430

Basic information

Technical information
  • TDR Targets ID: 83430
  • Name: 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-yle thoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin- 6-ol
  • MW: 444.565 | Formula: C28H32N2O3
  • H donors: 2 H acceptors: 2 LogP: 5.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)CCC(N2Cc1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)O
  • InChi: 1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2
  • InChiKey: GDUBWKFFFZPKRD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-hydroxyphenyl)-1-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol
  • 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidinoethoxy)benzyl]-3,4-dihydro-2H-quinolin-6-ol
  • 2-(4-hydroxyphenyl)-1-[[4-(2-1-pyrrolidinylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol
  • 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-3,4-dihydro-2H-quinolin-6-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Curated by TDR Targets References
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania infantum farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei gambiense farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium hominis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania braziliensis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium yoelii farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Giardia lamblia Farnesyl diphosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma congolense farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Polyprenyl synthetase family protein Get druggable targets OG5_127590 All targets in OG5_127590
Theileria parva farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma mansoni farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania mexicana farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Toxoplasma gondii polyprenyl synthetase superfamily protein Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium berghei geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus multilocularis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania major farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Neospora caninum hypothetical protein Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium parvum putative farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus granulosus farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 geranylgeranyl pyrophosphate synthase, putative 376 aa 333 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0031 0 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0124 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0124 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0124 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0124 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0124 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0124 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0124 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0031 0 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0124 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0124 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0031 0 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0031 0 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0124 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0124 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0124 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0031 0 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0124 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0124 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 68 nM Inhibition of estradiol-stimulated MCF-7 breast adenocarcinoma cell proliferation ChEMBL. 12749895
IC50 (functional) = 68 nM Inhibition of estradiol-stimulated MCF-7 breast adenocarcinoma cell proliferation ChEMBL. 12749895
Ki (binding) = 1.1 nM Binding affinity for estrogen receptor alpha ChEMBL. 12749895
Ki (binding) = 1.1 nM Binding affinity for estrogen receptor alpha ChEMBL. 12749895
Ki (binding) = 4.9 nM Binding affinity for estrogen receptor beta ChEMBL. 12749895
Ki (binding) = 4.9 nM Binding affinity for estrogen receptor beta ChEMBL. 12749895

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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