Detailed information for compound 1469591

Basic information

Technical information
  • TDR Targets ID: 1469591
  • Name: 4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-meth yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopen ta[a]phenanthren-17-yl]but-3-ynyl 2-bromoacet ate
  • 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)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(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+/m1/s1
  • InChiKey: PNFATSCOKFXMOP-LBQHQWNISA-N  

Network

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Synonyms

  • 2-bromoacetic acid 4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-3-ynyl ester
  • 4-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]but-3-ynyl 2-bromoethanoate

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

Activities

No activities found for this compound.

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

No literature references available for this target.

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