Detailed information for compound 84280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 241.285 | Formula: C15H15NO2
  • H donors: 3 H acceptors: 2 LogP: 3.12 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1CCc2c(N1)ccc(c2)O
  • InChi: 1S/C15H15NO2/c17-12-4-1-10(2-5-12)14-7-3-11-9-13(18)6-8-15(11)16-14/h1-2,4-6,8-9,14,16-18H,3,7H2
  • InChiKey: SDOVQLQJVRIWQB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum putative 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
Neospora caninum hypothetical protein 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
Leishmania donovani 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
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
Mycobacterium ulcerans geranylgeranyl 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
Plasmodium berghei geranylgeranyl pyrophosphate synthase, putative 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
Echinococcus multilocularis farnesyl pyrophosphate synthase 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
Trichomonas vaginalis geranylgeranyl diphosphate 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
Trypanosoma cruzi farnesyl 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
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, 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
Babesia bovis farnesyl pyrophosphate synthetase, 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
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
Schistosoma mansoni farnesyl pyrophosphate synthase 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
Theileria parva farnesyl pyrophosphate synthetase, putative 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
Trypanosoma congolense 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
Leishmania infantum farnesyl 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
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate 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
Cryptosporidium hominis farnesyl pyrophosphate synthase 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
Trypanosoma brucei glucose transporter 2A 0.0036 0.1588 0.0557
Trypanosoma cruzi hexose transporter, putative 0.0036 0.1588 0.1588
Echinococcus multilocularis General substrate transporter 0.0101 0.7792 0.7521
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0031 0.1092 0.1092
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0031 0.1092 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0124 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0124 1 1
Loa Loa (eye worm) sugar transporter 0.0117 0.938 0.9304
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.1588 0.0557
Echinococcus granulosus General substrate transporter 0.0101 0.7792 0.7521
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Schistosoma mansoni glucose transport protein 0.0117 0.938 0.9304
Leishmania major glucose transporter, lmgt1 0.0036 0.1588 0.0557
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0031 0.1092 0.5
Brugia malayi Sugar transporter family protein 0.0117 0.938 0.9304
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Giardia lamblia Farnesyl diphosphate synthase 0.0124 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Plasmodium falciparum hexose transporter 0.0117 0.938 0.9304
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Plasmodium vivax hexose transporter 0.0117 0.938 0.9304
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Leishmania major glucose transporter, lmgt3 0.0036 0.1588 0.0557
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0124 1 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0117 0.938 0.9304
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.1588 0.0557
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Trypanosoma cruzi hexose transporter 0.0036 0.1588 0.1588
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0124 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0031 0.1092 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 1
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Schistosoma mansoni hypothetical protein 0.0117 0.938 0.9304
Trypanosoma cruzi polyprenyl synthase, putative 0.0031 0.1092 0.1092
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0.1092 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0.1092 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0124 1 1
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Leishmania major farnesyl pyrophosphate synthase 0.0124 1 1
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.1588 0.0557
Trypanosoma brucei glucose transporter 1E 0.0036 0.1588 0.0557
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Trypanosoma cruzi polyprenyl synthase, putative 0.0031 0.1092 0.1092
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0031 0.1092 0.1092
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Trypanosoma brucei glucose transporter, putative 0.0036 0.1588 0.0557
Leishmania major glucose transporter, lmgt2 0.0036 0.1588 0.0557
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0124 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.938 0.9263
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0031 0.1092 0.5
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0031 0.1092 0.1092
Schistosoma mansoni glucose transport protein 0.0117 0.938 0.9304
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.1588 0.0557
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0117 0.938 0.9304
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0031 0.1092 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0124 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.938 0.9304
Trypanosoma cruzi hexose transporter, putative 0.0036 0.1588 0.1588
Schistosoma mansoni glucose transport protein 0.0117 0.938 0.9304
Trypanosoma cruzi hexose transporter, putative 0.0036 0.1588 0.1588
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0124 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0124 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0124 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0031 0.1092 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0124 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0124 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 65 nM Binding affinity for estrogen receptor beta ChEMBL. 12749895
Ki (binding) = 65 nM Binding affinity for estrogen receptor beta ChEMBL. 12749895
Ki (binding) = 170 nM Binding affinity for estrogen receptor alpha ChEMBL. 12749895
Ki (binding) = 170 nM Binding affinity for estrogen receptor alpha 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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