Detailed information for compound 911129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.36 | Formula: C23H26BrNO5
  • H donors: 2 H acceptors: 3 LogP: 3.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOC(=O)C1=C(C)N=C2C(=C(O)CC(C2)(C)C)C1c1cc(Br)c(c(c1)OC)O
  • InChi: 1S/C23H26BrNO5/c1-6-7-30-22(28)18-12(2)25-15-10-23(3,4)11-16(26)20(15)19(18)13-8-14(24)21(27)17(9-13)29-5/h6,8-9,19,26-27H,1,7,10-11H2,2-5H3
  • InChiKey: BIXFJBNZMPAOPC-UHFFFAOYSA-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
Brugia malayi TAR-binding protein 0.0399 0.4648 0.4648
Schistosoma mansoni Smad4 0.0023 0.0165 0.021
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0056 0.097
Brugia malayi Smad1 0.0052 0.0508 0.0508
Echinococcus granulosus smad 0.0052 0.0508 0.0646
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0182 0.1334
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0828 0.1053
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.0854 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0182 0.1334
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0078 0.01
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0109 0.0109
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0399 0.4648 0.4648
Onchocerca volvulus 0.0043 0.04 0.1858
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0109 0.0139
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0182 0.1334
Loa Loa (eye worm) hypothetical protein 0.0847 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0078 0.01
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0178 0.0178
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0078 0.0919
Loa Loa (eye worm) MH1 domain-containing protein 0.0052 0.0508 0.0508
Brugia malayi hypothetical protein 0.0081 0.0854 0.0854
Schistosoma mansoni Smad4 0.0023 0.0165 0.021
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0828 0.967
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.7863 1
Echinococcus multilocularis tar DNA binding protein 0.0399 0.4648 0.5912
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0828 0.97
Schistosoma mansoni hypothetical protein 0.0268 0.3088 0.3927
Loa Loa (eye worm) hypothetical protein 0.0014 0.0053 0.0053
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0052 0.0508 0.0646
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0098 0.1144
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.7863 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0504 1
Brugia malayi MH2 domain containing protein 0.0052 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.0029 0.0231 0.0231
Schistosoma mansoni tar DNA-binding protein 0.0399 0.4648 0.5912
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0322 0.0409
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0201 0.1579
Schistosoma mansoni tar DNA-binding protein 0.0399 0.4648 0.5912
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0078 0.01
Brugia malayi MH2 domain containing protein 0.0023 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0081 0.0854 0.0854
Echinococcus multilocularis mothers against decapentaplegic 6 0.0023 0.0165 0.021
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.0854 1
Brugia malayi MH1 domain containing protein 0.0029 0.0231 0.0231
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0012 0.0037 0.0434
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0078 0.01
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0163 0.0163
Loa Loa (eye worm) latrophilin receptor protein 2 0.0268 0.3088 0.3088
Brugia malayi RNA recognition motif domain containing protein 0.0399 0.4648 0.4648
Toxoplasma gondii exonuclease III APE 0.0018 0.0109 0.1281
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0109 0.2051
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0182 0.3519
Echinococcus granulosus microtubule associated protein 2 0.0668 0.7863 1
Echinococcus multilocularis smad 0.0052 0.0508 0.0646
Loa Loa (eye worm) hypothetical protein 0.0268 0.3088 0.3088
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0212 0.1727
Loa Loa (eye worm) MH2 domain-containing protein 0.0023 0.0165 0.0165
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0023 0.0165 0.0769
Brugia malayi isocitrate dehydrogenase 0.0016 0.0078 0.0078
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.0854 1
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.0854 1
Loa Loa (eye worm) transcription factor SMAD2 0.0761 0.8976 0.8976
Loa Loa (eye worm) hypothetical protein 0.0579 0.6801 0.6801
Brugia malayi MH1 domain containing protein 0.0052 0.0508 0.0508
Echinococcus granulosus TGF beta signal transducer SmadC 0.0052 0.0508 0.0646
Brugia malayi MH2 domain containing protein 0.0052 0.0508 0.0508
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.0418 0.1943
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.0854 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0052 0.0508 0.0646
Loa Loa (eye worm) hypothetical protein 0.0079 0.0828 0.0828
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.0854 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0023 0.0165 0.0165
Brugia malayi MH1 domain containing protein 0.0052 0.0508 0.0508
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0328 0.3283
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0078 0.143
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0133 0.0678
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0189 0.2151 1
Mycobacterium ulcerans polyketide synthase 0.0025 0.0182 0.1334
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0201 0.1579
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0504 0.0642
Echinococcus multilocularis Smad4 0.0052 0.0508 0.0646
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0268 0.3088 0.3927
Brugia malayi hypothetical protein 0.0035 0.0311 0.0311
Loa Loa (eye worm) MH1 domain-containing protein 0.0023 0.0165 0.0165
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0828 0.1053
Mycobacterium ulcerans thioesterase TesA 0.002 0.0133 0.0678
Loa Loa (eye worm) Smad1 0.0052 0.0508 0.0508
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0109 0.0398
Toxoplasma gondii hypothetical protein 0.0027 0.0212 0.2487
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0328 0.644
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0024 0.0024
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0182 0.1334
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0182 0.3519
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0328 0.3283
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0504 0.5657
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0109 0.0398
Echinococcus granulosus mothers against decapentaplegic 6 0.0023 0.0165 0.021
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0173 0.3337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.01 0.1855
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0268 0.3088 0.3927
Schistosoma mansoni Smad4 0.0052 0.0508 0.0646
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0311 0.0395
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0445 0.0445
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0125 0.0565
Loa Loa (eye worm) TAR-binding protein 0.0399 0.4648 0.4648
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0163 0.313
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0109 0.0398
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0109 0.0109
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0182 0.1334
Loa Loa (eye worm) MH2 domain-containing protein 0.0761 0.8976 0.8976
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0504 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0052 0.0508 0.0508
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0078 0.0919
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.0854 1
Schistosoma mansoni tar DNA-binding protein 0.0399 0.4648 0.5912
Echinococcus granulosus mothers against decapentaplegic 2 0.0023 0.0165 0.021
Echinococcus granulosus tar DNA binding protein 0.0399 0.4648 0.5912
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0078 0.0078
Schistosoma mansoni smad1 5 8 and 0.0052 0.0508 0.0646
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0109 0.0356
Loa Loa (eye worm) hypothetical protein 0.0023 0.0165 0.0165
Schistosoma mansoni hypothetical protein 0.0036 0.0322 0.0409
Brugia malayi latrophilin 2 splice variant baaae 0.0579 0.6801 0.6801
Schistosoma mansoni hypothetical protein 0.0268 0.3088 0.3927
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0504 0.0642
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0328 0.644
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0133 0.2534
Echinococcus multilocularis mothers against decapentaplegic 2 0.0023 0.0165 0.021
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0828 0.97
Schistosoma mansoni ap endonuclease 0.0018 0.0109 0.0139
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0847 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0201 0.3885
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0125 0.0565
Echinococcus granulosus Smad4 0.0052 0.0508 0.0646
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0109 0.0398
Loa Loa (eye worm) hypothetical protein 0.0189 0.2151 0.2151
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0109 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0163 0.0163
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0109 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0129 0.2442
Brugia malayi RNA binding protein 0.0399 0.4648 0.4648
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0201 0.1579
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0828 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0052 0.0508 0.0646
Schistosoma mansoni smad1 5 8 and 0.0052 0.0508 0.0646
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0828 0.967
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0268 0.3088 0.3927
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0212 0.1738
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0201 0.1579
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0182 0.3519
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0201 0.1579
Schistosoma mansoni hypothetical protein 0.0579 0.6801 0.8649
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0268 0.3088 0.3927
Schistosoma mansoni smad 0.0023 0.0165 0.021
Brugia malayi N-terminal motif family protein 0.0189 0.2151 0.2151
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0212 0.1433
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0079 0.0927
Echinococcus multilocularis GPCR, family 2 0.0268 0.3088 0.3927
Brugia malayi MH2 domain containing protein 0.0761 0.8976 0.8976
Schistosoma mansoni tar DNA-binding protein 0.0399 0.4648 0.5912
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0078 0.01
Entamoeba histolytica hypothetical protein 0.0035 0.0311 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0052 0.0508 0.0646
Mycobacterium ulcerans polyketide synthase 0.0026 0.0201 0.1579
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0182 0.0182
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0201 0.3885
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0828 0.1053
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0078 0.01
Schistosoma mansoni smad 0.0052 0.0508 0.0646
Brugia malayi Probable ClpP-like protease 0.0079 0.0828 0.0828
Entamoeba histolytica hypothetical protein 0.0035 0.0311 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0078 0.01
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0173 0.3337
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0311 0.0395
Mycobacterium ulcerans thioesterase 0.002 0.0133 0.0678
Schistosoma mansoni hypothetical protein 0.0035 0.0311 0.0395
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0125 0.0565
Schistosoma mansoni hypothetical protein 0.0268 0.3088 0.3927
Brugia malayi hypothetical protein 0.0052 0.0512 0.0512
Schistosoma mansoni smad1 5 8 and 0.0052 0.0508 0.0646
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0109 0.0398
Loa Loa (eye worm) hypothetical protein 0.0041 0.0382 0.0382
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0268 0.3088 0.3088
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0109 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0311 0.0395
Brugia malayi Calcitonin receptor-like protein seb-1 0.0847 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0212 0.1727
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0078 0.0078
Schistosoma mansoni tar DNA-binding protein 0.0399 0.4648 0.5912
Echinococcus granulosus GPCR family 2 0.0268 0.3088 0.3927
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0109 0.0398
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0322 0.0409
Leishmania major hypothetical protein, conserved 0.0081 0.0854 1
Brugia malayi MH1 domain containing protein 0.0029 0.0231 0.0231
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0201 0.3885
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0182 0.1334
Entamoeba histolytica hypothetical protein 0.0035 0.0311 1
Entamoeba histolytica hypothetical protein 0.0035 0.0311 1
Loa Loa (eye worm) nuclear factor I 0.0029 0.0231 0.0231
Schistosoma mansoni ap endonuclease 0.0018 0.0109 0.0139
Brugia malayi Latrophilin receptor protein 2 0.0268 0.3088 0.3088
Schistosoma mansoni hypothetical protein 0.0268 0.3088 0.3927
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0201 0.2349
Onchocerca volvulus 0.0023 0.0163 0.0758
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0109 0.0139
Loa Loa (eye worm) RNA binding protein 0.0399 0.4648 0.4648

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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