Detailed information for compound 43831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.979 | Formula: C28H28ClNO5
  • H donors: 2 H acceptors: 3 LogP: 5.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc2O[C@H](c3ccc(cc3)OCCN3CCCCC3)[C@@H](C(=O)c2c(c1)Cl)c1ccc(cc1)O
  • InChi: 1S/C28H28ClNO5/c29-23-16-21(32)17-24-26(23)27(33)25(18-4-8-20(31)9-5-18)28(35-24)19-6-10-22(11-7-19)34-15-14-30-12-2-1-3-13-30/h4-11,16-17,25,28,31-32H,1-3,12-15H2/t25-,28-/m1/s1
  • InChiKey: BUPQBCXHDXWGHQ-LEAFIULHSA-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 2 (ER beta) Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 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
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0345 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0697 0.0697
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0697 0.2393
Loa Loa (eye worm) hypothetical protein 0.0119 0.2913 0.2913
Loa Loa (eye worm) hypothetical protein 0.0049 0.0697 0.0697
Mycobacterium ulcerans beta-lactamase 0.0035 0.0274 0.5
Onchocerca volvulus 0.0035 0.0274 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0119 0.2913 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0048 0.069 0.0427
Loa Loa (eye worm) hypothetical protein 0.0345 1 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0042 0.0482 0.0213
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0215 0.0739
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0274 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0113 0.2705 0.9286
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0345 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.62 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0274 0.5
Loa Loa (eye worm) beta-lactamase 0.0035 0.0274 0.0274
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0042 0.0482 0.0786
Schistosoma mansoni pyruvate dehydrogenase 0.0119 0.2913 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0274 0.0941
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Trypanosoma brucei developmentally regulated phosphoprotein 0.0119 0.2913 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0215 0.0215
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0274 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0274 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0274 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0274 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0697 0.2393
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0042 0.0482 0.0786
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0274 0.0941
Schistosoma mansoni hypothetical protein 0.0033 0.0215 0.0739
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0274 0.0941
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0274 0.0274
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0274 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0119 0.2913 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0274 0.5
Mycobacterium leprae Probable lipase LipE 0.0035 0.0274 0.5
Onchocerca volvulus 0.0035 0.0274 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0345 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0119 0.2913 1
Schistosoma mansoni pyruvate dehydrogenase 0.0113 0.2705 0.9286
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0274 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0274 0.0941
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0274 0.0941
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0042 0.0482 0.0786
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0119 0.2913 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0274 0.0941
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0119 0.2913 1
Onchocerca volvulus 0.0035 0.0274 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0274 0.5
Brugia malayi beta-lactamase 0.0035 0.0274 0.0941
Trichomonas vaginalis esterase, putative 0.0035 0.0274 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0274 0.0941
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0274 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0274
Brugia malayi kinase, mitochondrial precursor 0.0119 0.2913 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) % In vivo anti-estrogenic activity using an immature rat uterine weight assay. ChEMBL. 15006374
Activity (functional) 0 % In vivo anti-estrogenic activity using an immature rat uterine weight assay. ChEMBL. 15006374
IC50 (binding) = 58 nM Binding affinity against human estrogen receptor alpha in competitive binding assay ChEMBL. 15006374
IC50 (binding) = 58 nM Binding affinity against human estrogen receptor alpha in competitive binding assay ChEMBL. 15006374
IC50 (binding) = 1270 nM Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay ChEMBL. 15006374
IC50 (binding) = 1270 nM Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay ChEMBL. 15006374
Selectivity (binding) = 22 Selectivity was determined as ratio of IC50 against human ER alpha to that of human ER beta ChEMBL. 15006374
Selectivity (binding) = 22 Selectivity was determined as ratio of IC50 against human ER alpha to that of human ER beta ChEMBL. 15006374

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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