Detailed information for compound 162443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.838 | Formula: C25H15ClO3
  • H donors: 1 H acceptors: 2 LogP: 7.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)oc(c2c1cccc2c1cccc2)C(=O)c1ccccc1Cl
  • InChi: 1S/C25H15ClO3/c26-21-11-4-3-9-19(21)24(28)25-23(20-13-12-16(27)14-22(20)29-25)18-10-5-7-15-6-1-2-8-17(15)18/h1-14,27H
  • InChiKey: PNQQAORFIRKKCA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Estrogen receptor beta Starlite/ChEMBL References
Rattus norvegicus Estrogen receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Estrogen receptor beta   530 aa 430 aa 24.9 %
Schistosoma mansoni retinoic acid receptor RXR Estrogen receptor beta   530 aa 451 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.09 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.09 1 1
Trypanosoma brucei RNA helicase, putative 0.016 0 0.5
Entamoeba histolytica hypothetical protein 0.09 1 1
Entamoeba histolytica hypothetical protein 0.0587 0.578 0.4682
Entamoeba histolytica hypothetical protein 0.09 1 1
Echinococcus granulosus dUTP pyrophosphatase 0.09 1 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.09 1 0.5
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0312 0.2065 0.5
Entamoeba histolytica hypothetical protein 0.0587 0.578 0.4682
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.09 1 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.09 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.09 1 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.09 1 1
Wolbachia endosymbiont of Brugia malayi dUTPase 0.09 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.09 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0312 0.2065 0.5
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.09 1 0.5
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0312 0.2065 0.5
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.09 1 1
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0312 0.2065 0.5
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.09 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.09 1 1
Loa Loa (eye worm) dUTP diphosphatase 0.09 1 0.5
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.09 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.09 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Binding to Estrogen receptor- alpha (ER alpha) receptor ChEMBL. 12270167
IC50 (binding) = 30 nM Binding to Estrogen receptor- alpha (ER alpha) receptor ChEMBL. 12270167
IC50 (binding) = 63 nM Binding to Estrogen receptor- beta (ER beta) receptor ChEMBL. 12270167
IC50 (binding) = 63 nM Binding to Estrogen receptor- beta (ER beta) receptor ChEMBL. 12270167
IC50 (functional) = 530 nM Inhibition of bone resorption in Rabbit osteoclast cells by Bone-pit assay ChEMBL. 12270167
Selectivity (binding) = 2.1 Selectivity as ratio of IC50 against ER beta receptor to IC50 against ER alpha receptor ChEMBL. 12270167
Selectivity (binding) = 2.1 Selectivity as ratio of IC50 against ER beta receptor to IC50 against ER alpha receptor ChEMBL. 12270167
Stimulation (functional) = 45 % Antagonist activity in MCF-7 breast tumor cell proliferation assay, based on pS2 gene expression at 10 uM ChEMBL. 12270167
Stimulation (functional) = 45 % Antagonist activity in MCF-7 breast tumor cell proliferation assay, based on pS2 gene expression at 10 uM ChEMBL. 12270167
Stimulation (functional) = 110 % Agonist activity in MCF-7 breast tumor cell proliferation assay, based on pS2 gene expression at 10 uM ChEMBL. 12270167
Stimulation (functional) = 110 % Agonist activity in MCF-7 breast tumor cell proliferation assay, based on pS2 gene expression at 10 uM ChEMBL. 12270167

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.

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