Detailed information for compound 951246

Basic information

Technical information
  • TDR Targets ID: 951246
  • Name: [(3Z,5E)-8-bromo-4,7-dichloro-3,7-dimethyloct a-3,5-dienyl] acetate
  • MW: 344.072 | Formula: C12H17BrCl2O2
  • H donors: 0 H acceptors: 1 LogP: 4.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCC(/C=C/C(=C(/CCOC(=O)C)\C)/Cl)(Cl)C
  • InChi: 1S/C12H17BrCl2O2/c1-9(5-7-17-10(2)16)11(14)4-6-12(3,15)8-13/h4,6H,5,7-8H2,1-3H3/b6-4+,11-9-
  • InChiKey: CLBWWJUVFJDYMJ-ZVPURADCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3Z,5E)-8-bromo-4,7-dichloro-3,7-dimethyl-octa-3,5-dienyl] acetate
  • acetic acid [(3Z,5E)-8-bromo-4,7-dichloro-3,7-dimethylocta-3,5-dienyl] ester
  • acetic acid [(3Z,5E)-8-bromo-4,7-dichloro-3,7-dimethyl-octa-3,5-dienyl] ester
  • [(3Z,5E)-8-bromo-4,7-dichloro-3,7-dimethyl-octa-3,5-dienyl] ethanoate

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 multilocularis inositol monophosphatase 1 0.0035 0.0167 0.0167
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0035 0.0168 0.0168
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0791 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0035 0.0168 0.0168
Brugia malayi RNA recognition motif domain containing protein 0.0451 0.7471 1
Brugia malayi Muscleblind-like protein 0.0317 0.5105 0.6833
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.066 0.066
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0791 0.8555
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0289 0.0289
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.066 0.066
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0223 0.346 0.346
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0289 0.1668
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0485 0.0485
Echinococcus granulosus ubiquitin specific protease 41 0.0035 0.0168 0.0168
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0035 0.0167 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.0039 0.0238 0.0238
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.0289 0.6922
Echinococcus granulosus inositol monophosphatase 1 0.0035 0.0167 0.0167
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0041 0.0269 0.036
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0289 0.6922
Loa Loa (eye worm) hypothetical protein 0.0056 0.0525 0.0525
Plasmodium vivax importin-beta 2, putative 0.0056 0.0528 0.412
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0485 0.0485
Schistosoma mansoni hypothetical protein 0.0112 0.151 0.151
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0168 0.0168
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.066 0.066
Brugia malayi mbt repeat family protein 0.0056 0.0525 0.0702
Echinococcus granulosus caspase 2 0.0056 0.0534 0.0534
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.0289 0.6922
Loa Loa (eye worm) hypothetical protein 0.0063 0.066 0.066
Echinococcus granulosus importin subunit beta 1 0.0056 0.0528 0.0528
Schistosoma mansoni importin beta-1 0.0056 0.0528 0.0528
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0045 0.0343 1
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.2882 0.2882
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0897 1
Schistosoma mansoni hypothetical protein 0.0241 0.3786 0.3786
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0595 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0451 0.7471 0.7471
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0102 0.5
Schistosoma mansoni alpha-glucosidase 0.0163 0.2418 0.2418
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0289 0.1136
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0485 0.0485
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0168 0.0042
Toxoplasma gondii HEAT repeat-containing protein 0.0056 0.0528 0.4946
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.2882 0.2882
Loa Loa (eye worm) hypothetical protein 0.0241 0.3786 0.3786
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0041 0.0269 0.1405
Loa Loa (eye worm) hypothetical protein 0.0077 0.0897 0.0897
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0041 0.0269 0.1405
Brugia malayi Inositol-1 0.0035 0.0167 0.0223
Echinococcus multilocularis geminin 0.0162 0.2384 0.2384
Brugia malayi hypothetical protein 0.005 0.0419 0.0561
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0791 0.0791
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0.0168 0.0042
Schistosoma mansoni inositol monophosphatase 0.0035 0.0167 0.0167
Leishmania major hypothetical protein, conserved 0.0077 0.0897 1
Loa Loa (eye worm) TAR-binding protein 0.0451 0.7471 0.7471
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0791 0.8555
Onchocerca volvulus 0.0056 0.0525 0.3553
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0112 0.151 0.151
Brugia malayi Cell death protein 3 precursor 0.0056 0.0534 0.0715
Onchocerca volvulus 0.011 0.1477 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0485 0.0485
Brugia malayi Importin beta-1 subunit 0.0056 0.0528 0.0706
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0112 0.151 0.151
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0791 0.0791
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.0525 0.0525
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0791 0.0791
Schistosoma mansoni hypothetical protein 0.0162 0.2384 0.2384
Entamoeba histolytica hypothetical protein 0.0035 0.0168 0.0014
Loa Loa (eye worm) MBCTL1 0.0063 0.066 0.066
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.0525 0.0525
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.0153 0.0153
Trypanosoma brucei importin beta-1 subunit, putative 0.0056 0.0528 0.4946
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0112 0.151 0.151
Schistosoma mansoni alpha glucosidase 0.0042 0.0289 0.0289
Schistosoma mansoni hypothetical protein 0.0112 0.151 0.151
Schistosoma mansoni hypothetical protein 0.0035 0.0168 0.0168
Schistosoma mansoni ran 0.0041 0.0269 0.0269
Entamoeba histolytica hypothetical protein 0.0045 0.0343 0.1641
Onchocerca volvulus Cell death protein 3 homolog 0.0056 0.0534 0.3617
Schistosoma mansoni hypothetical protein 0.0342 0.5547 0.5547
Echinococcus multilocularis importin subunit beta 1 0.0056 0.0528 0.0528
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0289 0.1668
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.2882 0.3858
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0289 0.6922
Loa Loa (eye worm) RNA binding protein 0.0451 0.7471 0.7471
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0897 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0289 0.6922
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1599 0.1599
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0035 0.0168 0.0168
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0289 0.0386
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0035 0.0168 0.001
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0485 0.0649
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0045 0.0343 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0289 0.6922
Entamoeba histolytica hypothetical protein 0.0035 0.0168 0.0014
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0035 0.0168 0.0224
Plasmodium vivax ataxin-2 like protein, putative 0.0077 0.0897 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0528 0.0528
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0035 0.0168 0.0007
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0096 0.1239 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0168 0.0168
Schistosoma mansoni hypothetical protein 0.0162 0.2384 0.2384
Echinococcus granulosus GPCR family 2 0.0112 0.151 0.151
Echinococcus multilocularis ubiquitin specific protease 41 0.0035 0.0168 0.0168
Entamoeba histolytica Ran family GTPase 0.0041 0.0269 0.0957
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0353 0.5747 0.5747
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.0168 0.001
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0035 0.0168 0.0168
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.0525 0.3553
Echinococcus multilocularis GPCR, family 2 0.0112 0.151 0.151
Schistosoma mansoni tar DNA-binding protein 0.0451 0.7471 0.7471
Echinococcus granulosus GTP binding nuclear protein Ran 0.0041 0.0269 0.0269
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0791 0.0791
Trypanosoma brucei importin beta-1 subunit, putative 0.0056 0.0528 0.4946
Entamoeba histolytica hypothetical protein 0.0035 0.0168 0.0014
Brugia malayi latrophilin 2 splice variant baaae 0.0241 0.3786 0.5067
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0289 0.1136
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0485 0.0485
Brugia malayi hypothetical protein 0.0039 0.0238 0.0319
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0897 1
Echinococcus multilocularis muscleblind protein 0.0317 0.5105 0.5105
Schistosoma mansoni hypothetical protein 0.0039 0.0238 0.0238
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.2882 0.2882
Echinococcus multilocularis tar DNA binding protein 0.0451 0.7471 0.7471
Brugia malayi RNA, U transporter 1 0.0159 0.2333 0.3123
Loa Loa (eye worm) hypothetical protein 0.0353 0.5747 0.5747
Loa Loa (eye worm) hypothetical protein 0.0112 0.151 0.151
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.0168 0.001
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.0525 0.0525
Schistosoma mansoni ran 0.0041 0.0269 0.0269
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0168 0.0168
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.066 0.066
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0525 0.0525
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0041 0.0269 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1599 0.1599
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0485 0.0485
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0035 0.0168 0.0168
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0289 0.6922
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0289 0.6922
Brugia malayi hypothetical protein 0.0035 0.0168 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0451 0.7471 0.7471
Loa Loa (eye worm) latrophilin receptor protein 2 0.0112 0.151 0.151
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0223 0.346 0.346
Leishmania major importin beta-1 subunit, putative 0.0045 0.0343 0.2409
Loa Loa (eye worm) hypothetical protein 0.0056 0.0534 0.0534
Loa Loa (eye worm) hypothetical protein 0.0096 0.1239 0.1239
Schistosoma mansoni hypothetical protein 0.0112 0.151 0.151
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.2882 0.2882
Trichomonas vaginalis ran, putative 0.0041 0.0269 0.583
Schistosoma mansoni hypothetical protein 0.0034 0.0153 0.0153
Schistosoma mansoni inositol monophosphatase 0.0035 0.0167 0.0167
Echinococcus granulosus tar DNA binding protein 0.0451 0.7471 0.7471
Loa Loa (eye worm) hypothetical protein 0.0039 0.0238 0.0238
Brugia malayi mbt repeat family protein 0.0056 0.0525 0.0702
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0035 0.0168 0.0168
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0112 0.151 0.2021
Trypanosoma cruzi importin beta-1 subunit, putative 0.0045 0.0343 0.2409
Onchocerca volvulus 0.0039 0.0238 0.1612
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0289 0.0289
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0897 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0791 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0041 0.0269 0.1405
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0525 0.0525
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0289 0.1668
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0035 0.0168 0.001
Schistosoma mansoni hypothetical protein 0.0595 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.0153 0.0153
Echinococcus multilocularis apoptotic protease activating factor 1 0.0039 0.0238 0.0238
Schistosoma mansoni tar DNA-binding protein 0.0451 0.7471 0.7471
Schistosoma mansoni hypothetical protein 0.0112 0.151 0.151
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.0525 0.0525
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0289 0.6922
Schistosoma mansoni alpha-glucosidase 0.0163 0.2418 0.2418
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0289 0.1668
Loa Loa (eye worm) hypothetical protein 0.0317 0.5105 0.5105
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0289 0.0289
Schistosoma mansoni tar DNA-binding protein 0.0451 0.7471 0.7471
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0897 1
Brugia malayi hypothetical protein 0.0077 0.0897 0.12
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0168 0.0168
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0041 0.0269 0.0269
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0041 0.0269 0.0269
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0.0168 0.0042
Brugia malayi RNA binding protein 0.0451 0.7471 1
Echinococcus multilocularis muscleblind protein 1 0.0317 0.5105 0.5105
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.066 0.0883
Trypanosoma brucei glucosidase, putative 0.0042 0.0289 0.1668
Trichomonas vaginalis importin beta-1, putative 0.0045 0.0343 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0791 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0353 0.5747 0.7692
Entamoeba histolytica hypothetical protein 0.0035 0.0168 0.0014
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0897 1
Plasmodium falciparum importin beta, putative 0.0056 0.0528 0.412
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0791 1
Brugia malayi MH2 domain containing protein 0.0117 0.1599 0.2141
Schistosoma mansoni tar DNA-binding protein 0.0451 0.7471 0.7471
Brugia malayi Latrophilin receptor protein 2 0.0112 0.151 0.2021
Echinococcus granulosus geminin 0.0162 0.2384 0.2384
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.066 0.066
Echinococcus multilocularis caspase 2 0.0056 0.0534 0.0534
Schistosoma mansoni caspase-7 (C14 family) 0.0056 0.0534 0.0534
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.0525 0.0525
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0041 0.0269 0.1405
Echinococcus granulosus muscleblind protein 0.0317 0.5105 0.5105
Echinococcus multilocularis snurportin 1 0.0595 1 1
Loa Loa (eye worm) inositol-1 0.0035 0.0167 0.0167
Leishmania major GTP-binding protein, putative 0.0041 0.0269 0.1405
Loa Loa (eye worm) hypothetical protein 0.0317 0.5105 0.5105
Brugia malayi Calcitonin receptor-like protein seb-1 0.0353 0.5747 0.7692
Brugia malayi TAR-binding protein 0.0451 0.7471 1
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.0525 0.0525
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0112 0.151 0.151
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0096 0.1239 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0485 0.0485
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0485 0.0485

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.5 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 9213585
ED50 (functional) = 1.5 ug ml-1 Cytotoxicity against human SK-MEL-28 cells ChEMBL. 9213585
ED50 (functional) = 2.5 ug ml-1 Cytotoxicity against mouse P388 cells ChEMBL. 9213585
ED50 (functional) = 2.5 ug ml-1 Cytotoxicity against human HT-29 cells ChEMBL. 9213585

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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