Detailed information for compound 51746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.478 | Formula: C23H29NO9
  • H donors: 3 H acceptors: 4 LogP: 0.54 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COc1cccc(c1OCCNCC1CO[C@H](O1)Cc1ccccc1)OC
  • InChi: 1S/C21H27NO5.C2H2O4/c1-23-18-9-6-10-19(24-2)21(18)25-12-11-22-14-17-15-26-20(27-17)13-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-10,17,20,22H,11-15H2,1-2H3;(H,3,4)(H,5,6)/t17?,20-;/m1./s1
  • InChiKey: PKYDLKPLJPGWFH-NJPRBYKHSA-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
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0055 0.0716 0.5
Brugia malayi Peptidase family M1 containing protein 0.0061 0.0883 0.098
Loa Loa (eye worm) hypothetical protein 0.0061 0.0883 0.0883
Plasmodium falciparum methionine aminopeptidase 2 0.0189 0.4605 0.4367
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Onchocerca volvulus 0.0033 0.0083 0.0181
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0061 0.0883 0.0429
Trypanosoma cruzi aminopeptidase, putative 0.0061 0.0883 0.0429
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0061 0.0883 0.0429
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0055 0.0716 0.0231
Trypanosoma cruzi aminopeptidase, putative 0.0083 0.1521 0.2071
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0061 0.0883 0.0429
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Echinococcus granulosus methionyl aminopeptidase 2 0.0189 0.4605 0.4323
Echinococcus granulosus aminopeptidase N 0.0164 0.3882 0.3561
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0.1521 0.2933
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0.1521 0.2071
Onchocerca volvulus 0.0033 0.0083 0.0181
Echinococcus granulosus leucine aminopeptidase protein 0.0116 0.2473 0.2079
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0375 1 1
Brugia malayi Peptidase family M1 containing protein 0.0164 0.3882 0.4656
Trypanosoma cruzi Aminopeptidase M1, putative 0.0083 0.1521 0.2071
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0099 0.0019
Brugia malayi initiation factor 2-associated protein. 0.0189 0.4605 0.5543
Loa Loa (eye worm) hypothetical protein 0.0061 0.0883 0.0883
Onchocerca volvulus 0.0164 0.3882 0.8429
Toxoplasma gondii aminopeptidase N protein 0.0362 0.9621 1
Schistosoma mansoni chromobox protein 0.0069 0.1117 0.1028
Schistosoma mansoni immunophilin 0.0055 0.0716 0.0623
Loa Loa (eye worm) TATA binding protein associated factor 0.0061 0.0883 0.0883
Schistosoma mansoni immunophilin 0.0047 0.0497 0.0402
Schistosoma mansoni immunophilin 0.0055 0.0716 0.0623
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0055 0.0716 0.0716
Onchocerca volvulus 0.0061 0.0883 0.1918
Loa Loa (eye worm) hypothetical protein 0.0049 0.055 0.055
Brugia malayi Heterochromatin protein 1 0.0069 0.1117 0.1267
Mycobacterium ulcerans aminopeptidase N PepN 0.0083 0.1521 0.4584
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0061 0.0883 0.0406
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0055 0.0716 0.0776
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0189 0.4605 1
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0061 0.0883 0.0429
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0.1521 0.2933
Loa Loa (eye worm) initiation factor 2-associated protein 0.0189 0.4605 0.4605
Brugia malayi chromobox protein homolog 3 0.0039 0.0241 0.0194
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0.1521 0.2071
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0061 0.0883 0.0187
Loa Loa (eye worm) hypothetical protein 0.0103 0.2123 0.2123
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0068 0.1109 0.1011
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0068 0.1109 0.1011
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0362 0.9621 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0061 0.0883 0.0187
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0055 0.0716 0.0623
Trichomonas vaginalis immunophilin, putative 0.0055 0.0716 0.1088
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0083 0.1521 0.1437
Onchocerca volvulus 0.0033 0.0083 0.0181
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0068 0.1109 0.1011
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0189 0.4605 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0055 0.0716 0.1088
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0116 0.2473 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0083 0.1521 0.1437
Entamoeba histolytica methionine aminopeptidase, putative 0.0189 0.4605 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1117 0.2006
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1117 0.2006
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0061 0.0883 0.0406
Echinococcus multilocularis chromobox protein 1 0.0069 0.1117 0.0652
Echinococcus multilocularis chromobox protein 1 0.0069 0.1117 0.0652
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0116 0.2473 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0055 0.0716 0.1088
Entamoeba histolytica aminopeptidase, putative 0.0083 0.1521 0.2071
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0055 0.0716 0.0231
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0189 0.4605 1
Echinococcus granulosus chromobox protein 1 0.0069 0.1117 0.0652
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0375 1 1
Mycobacterium ulcerans leucyl aminopeptidase 0.0116 0.2473 1
Onchocerca volvulus 0.0033 0.0083 0.0181
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0055 0.0716 0.0231
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0083 0.1521 0.2071
Chlamydia trachomatis cytosol aminopeptidase 0.0116 0.2473 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0189 0.4605 0.4367
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0061 0.0883 0.0429
Onchocerca volvulus 0.0033 0.0083 0.0181
Mycobacterium ulcerans aminopeptidase N PepN 0.0061 0.0883 0.095
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0326 0.0194
Onchocerca volvulus 0.0083 0.1521 0.3304
Loa Loa (eye worm) hypothetical protein 0.0061 0.0883 0.0883
Onchocerca volvulus 0.0033 0.0083 0.0181
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0068 0.1109 0.1011
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Brugia malayi hypothetical protein 0.0314 0.8241 1
Giardia lamblia Methionine aminopeptidase 0.0189 0.4605 1
Brugia malayi hypothetical protein 0.0061 0.0883 0.098
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0083 0.1521 0.2071
Echinococcus multilocularis aminopeptidase N 0.0164 0.3882 0.3561
Onchocerca volvulus 0.0033 0.0083 0.0181
Echinococcus granulosus chromobox protein 1 0.0069 0.1117 0.0652
Leishmania major methionine aminopeptidase 2, putative 0.0189 0.4605 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1485 0.1485
Loa Loa (eye worm) aminopeptidase N 0.0083 0.1521 0.1521
Echinococcus multilocularis leucine aminopeptidase protein 0.0116 0.2473 0.2079
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0033 0.0083 0.0083
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0189 0.4605 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Loa Loa (eye worm) hypothetical protein 0.0039 0.0241 0.0241
Brugia malayi Peptidase family M1 containing protein 0.0083 0.1521 0.1763
Loa Loa (eye worm) hypothetical protein 0.0033 0.0083 0.0083
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0189 0.4605 0.4551
Brugia malayi hypothetical protein 0.0083 0.1521 0.1763
Brugia malayi TATA binding protein associated factor 0.0061 0.0883 0.098
Schistosoma mansoni chromobox protein 0.0069 0.1117 0.1028
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0189 0.4605 0.2983
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0055 0.0716 0.0776
Toxoplasma gondii aminopeptidase N, putative 0.0362 0.9621 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0116 0.2473 0.5
Plasmodium falciparum M17 leucyl aminopeptidase 0.0068 0.1109 0.0442
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0116 0.2473 0.1973
Echinococcus multilocularis methionyl aminopeptidase 2 0.0189 0.4605 0.4323
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0326 0.0708
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0061 0.0883 0.0792
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0189 0.4605 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.055 0.055
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0083 0.1521 0.2071
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0061 0.0883 0.1471
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0189 0.4605 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0099 0.0099
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0083 0.1521 0.2071
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0061 0.0883 0.0429
Schistosoma mansoni aminopeptidase A (M01 family) 0.0061 0.0883 0.0792
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0189 0.4605 1
Trypanosoma brucei aminopeptidase, putative 0.0061 0.0883 0.0429
Loa Loa (eye worm) hypothetical protein 0.0047 0.0497 0.0497
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0189 0.4605 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0142 0.3243 0.3243
Echinococcus multilocularis fk506 binding protein 0.0055 0.0716 0.0231
Onchocerca volvulus 0.0033 0.0083 0.0181
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0083 0.1521 0.1078
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0241 0.0524
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0055 0.0716 0.1088
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.055 0.0572
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1117 0.1117
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.055 0.0572
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0326 0.0194
Loa Loa (eye worm) FKBP5 protein 0.0055 0.0716 0.0716
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0189 0.4605 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0375 1 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0362 0.9621 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0083 0.1521 0.1078
Toxoplasma gondii aminopeptidase n, putative 0.0362 0.9621 1

Activities

Activity type Activity value Assay description Source Reference
pKb (functional) = 5.45 Inhibition of (-)-phenylephrine-induced contraction of rat spleen (Alpha-1B adrenergic receptor ) ChEMBL. 12672251
pKb (functional) = 6 Inhibition of (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor) ChEMBL. 12672251
pKb (functional) = 6.82 Inhibition of (-)-noradrenaline-induced contraction of rat prostatic vas deferens (alpha1A receptor) ChEMBL. 12672251
pKb (functional) = 5.45 Inhibition of (-)-phenylephrine-induced contraction of rat spleen (Alpha-1B adrenergic receptor ) ChEMBL. 12672251
pKb (functional) = 6 Inhibition of (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor) ChEMBL. 12672251
pKb (functional) = 6.82 Inhibition of (-)-noradrenaline-induced contraction of rat prostatic vas deferens (alpha1A receptor) ChEMBL. 12672251
Selectivity (functional) = 0.2 Selectivity given as ratio of pKb value against alpha1D receptor to pKb value against alpha1A receptor in rat ChEMBL. 12672251
Selectivity (functional) = 5 Selectivity given as ratio of pKb value against alpha1D receptor to pKb value against alpha1B receptor in rat ChEMBL. 12672251
Selectivity (functional) = 23 Selectivity given as ratio of pKb value against alpha1A receptor to pKb value against alpha1B receptor in rat ChEMBL. 12672251

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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