Detailed information for compound 166100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.389 | Formula: C24H29BrO4
  • H donors: 2 H acceptors: 3 LogP: 4.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCC(=O)OCCC#C[C@@]1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
  • InChi: 1S/C24H29BrO4/c1-23-11-8-19-18-7-5-17(26)14-16(18)4-6-20(19)21(23)9-12-24(23,28)10-2-3-13-29-22(27)15-25/h5,7,14,19-21,26,28H,3-4,6,8-9,11-13,15H2,1H3/t19?,20?,21?,23?,24-/m0/s1
  • InChiKey: PNFATSCOKFXMOP-OMWVBJPMSA-N  

Network

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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
Echinococcus granulosus BC026374 protein S09 family 0.0229 0.0378 0.0439
Brugia malayi Carboxylesterase family protein 0.0229 0.0378 0.0378
Brugia malayi hypothetical protein 0.0229 0.0378 0.0378
Echinococcus multilocularis acetylcholinesterase 0.1354 0.8621 1
Echinococcus granulosus carboxylesterase 5A 0.1354 0.8621 1
Schistosoma mansoni gliotactin 0.0229 0.0378 0.0439
Brugia malayi Carboxylesterase family protein 0.0229 0.0378 0.0378
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0177 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1354 0.8621 0.8567
Loa Loa (eye worm) pax transcription factor protein 2 0.1543 1 1
Echinococcus granulosus acetylcholinesterase 0.1354 0.8621 1
Loa Loa (eye worm) carboxylesterase 0.1354 0.8621 0.8567
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0229 0.0378 0.0439
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0229 0.0378 0.0483
Echinococcus multilocularis neuroligin 0.0229 0.0378 0.0439
Loa Loa (eye worm) hypothetical protein 0.1354 0.8621 0.8567
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0229 0.0378 0.0439
Mycobacterium tuberculosis Carboxylesterase LipT 0.0229 0.0378 0.0483
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0229 0.0378 0.0483
Mycobacterium ulcerans hypothetical protein 0.1246 0.783 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0177 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1354 0.8621 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0229 0.0378 0.0439
Plasmodium falciparum ornithine aminotransferase 0.0177 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1354 0.8621 1
Brugia malayi Carboxylesterase family protein 0.1354 0.8621 0.8621
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0229 0.0378 0.0439
Loa Loa (eye worm) hypothetical protein 0.1354 0.8621 0.8567
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1246 0.783 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1246 0.783 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0229 0.0378 0.0439
Plasmodium vivax ornithine aminotransferase, putative 0.0177 0 0.5
Echinococcus granulosus neuroligin 0.0229 0.0378 0.0439
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1354 0.8621 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1246 0.783 1
Echinococcus granulosus para nitrobenzyl esterase 0.0229 0.0378 0.0439
Onchocerca volvulus 0.1543 1 1
Schistosoma mansoni acetylcholinesterase 0.0229 0.0378 0.0439
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0177 0 0.5
Brugia malayi Carboxylesterase family protein 0.1354 0.8621 0.8621
Brugia malayi Carboxylesterase family protein 0.0229 0.0378 0.0378
Brugia malayi Carboxylesterase family protein 0.0229 0.0378 0.0378
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1246 0.783 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0229 0.0378 0.0439
Echinococcus multilocularis carboxylesterase 5A 0.1354 0.8621 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0229 0.0378 0.0439
Mycobacterium ulcerans carboxylesterase, LipT 0.0229 0.0378 0.0483
Mycobacterium tuberculosis Probable aminotransferase 0.1246 0.783 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0229 0.0378 0.0439
Echinococcus multilocularis BC026374 protein (S09 family) 0.0229 0.0378 0.0439

Activities

Activity type Activity value Assay description Source Reference
RAC app (binding) = 0.066 Relative affinity constant for [3H]-estradiol binding to cytosol (2 mg protein/mL,pH 7.0) after 20 hr at 20 degree C ChEMBL. 8411015
RAC app (binding) = 0.79 Relative affinity constant for [3H]-estradiol binding to cytosol (2 mg protein/mL, pH 7.0) after 28 hr at 0C ChEMBL. 8411015
RAC app (binding) = 2 Relative affinity constant for [3H]-estradiol binding to cytosol (2 mg protein/mL,pH 7.0) after 4 hr at 0C ChEMBL. 8411015
Ratio (binding) = 30 RAC ratio for estrogen receptor binding after 4 and 20 hr ChEMBL. 8411015

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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