Detailed information for compound 54865

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.871 | Formula: C36H60N2O6
  • H donors: 4 H acceptors: 2 LogP: 7.68 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](COc1ccc(cc1)OCCCCCCCCCCCCOc1ccc(cc1)OC[C@H](CNC(C)C)O)CNC(C)C
  • InChi: 1S/C36H60N2O6/c1-29(2)37-25-31(39)27-43-35-19-15-33(16-20-35)41-23-13-11-9-7-5-6-8-10-12-14-24-42-34-17-21-36(22-18-34)44-28-32(40)26-38-30(3)4/h15-22,29-32,37-40H,5-14,23-28H2,1-4H3/t31-,32-/m0/s1
  • InChiKey: HVLFIPARNQETGQ-ACHIHNKUSA-N  


Substructure search Similarity search

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
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.1232 0.1299 0.1243
Schistosoma mansoni microtubule-associated protein tau 0.0673 0.0589 0.0529
Echinococcus granulosus Niemann Pick C1 protein 0.1144 0.1187 0.0914
Echinococcus multilocularis sterol regulatory element binding protein 0.1144 0.1187 0.0914
Echinococcus multilocularis protein dispatched 1 0.1144 0.1187 0.0914
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.073 0.0661 0.0601
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.278 0.3265 0.3222
Loa Loa (eye worm) hypothetical protein 0.073 0.0661 0.0661
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0482 0.0347 0.0285
Loa Loa (eye worm) prolyl oligopeptidase 0.8082 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.278 0.3265 0.7048
Echinococcus granulosus microtubule associated protein 2 0.0673 0.0589 0.0297
Echinococcus granulosus Protein patched homolog 1 0.1144 0.1187 0.0914
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.139 1
Brugia malayi hypothetical protein 0.0432 0.0283 0.022
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.073 0.0661 0.5
Loa Loa (eye worm) hypothetical protein 0.073 0.0661 0.0661
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1304 0.139 1
Brugia malayi prolyl oligopeptidase family protein 0.3638 0.4355 0.4319
Entamoeba histolytica dipeptidyl-peptidase, putative 0.073 0.0661 0.5
Plasmodium vivax hypothetical protein, conserved 0.073 0.0661 1
Echinococcus granulosus acylamino acid releasing enzyme 0.073 0.0661 0.0371
Brugia malayi hypothetical protein 0.2365 0.2738 0.2692
Plasmodium falciparum peptidase, putative 0.073 0.0661 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1144 0.1187 0.1131
Loa Loa (eye worm) hypothetical protein 0.0432 0.0283 0.0283
Schistosoma mansoni patched 1 0.1144 0.1187 0.1131
Mycobacterium tuberculosis Probable peptidase 0.073 0.0661 1
Brugia malayi prolyl oligopeptidase family protein 0.073 0.0661 0.0601
Echinococcus multilocularis microtubule associated protein 2 0.0673 0.0589 0.0297
Brugia malayi Metabotropic glutamate receptor precursor. 0.0532 0.041 0.0349
Loa Loa (eye worm) hypothetical protein 0.0432 0.0283 0.0283
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1232 0.1299 0.1029
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.8082 1 1
Loa Loa (eye worm) hypothetical protein 0.1144 0.1187 0.1187
Echinococcus multilocularis Dipeptidyl peptidase 9 0.3638 0.4355 0.4181
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.278 0.3265 0.3056
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.3638 0.4355 1
Brugia malayi CHE-14 protein 0.1144 0.1187 0.1131
Loa Loa (eye worm) glutamate receptor 0.0532 0.041 0.041
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.278 0.3265 0.3222
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.8082 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.3638 0.4355 1
Brugia malayi prolyl oligopeptidase family protein 0.073 0.0661 0.0601
Entamoeba histolytica prolyl oligopeptidase family protein 0.073 0.0661 0.5
Echinococcus granulosus prolyl endopeptidase 0.073 0.0661 0.0371
Loa Loa (eye worm) prolyl oligopeptidase 0.073 0.0661 0.0661
Entamoeba histolytica prolyl oligopeptidase family protein 0.073 0.0661 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.073 0.0661 0.0601
Trichomonas vaginalis conserved hypothetical protein 0.1144 0.1187 0.722
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.278 0.3265 0.3056
Echinococcus granulosus metabotropic glutamate receptor 5 0.0656 0.0567 0.0274
Loa Loa (eye worm) hypothetical protein 0.2365 0.2738 0.2738
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.3638 0.4355 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1232 0.1299 0.1029
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1144 0.1187 0.1187
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.278 0.3265 1
Echinococcus multilocularis protein patched 0.1144 0.1187 0.0914
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.8082 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.1144 0.1187 0.0914
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.139 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0605 0.0503 0.0442
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.073 0.0661 0.0601
Loa Loa (eye worm) hypothetical protein 0.0656 0.0567 0.0567
Echinococcus multilocularis prolyl endopeptidase 0.073 0.0661 0.0371
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.073 0.0661 0.0601
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.3095 0.3665 1
Brugia malayi prolyl oligopeptidase family protein 0.073 0.0661 0.0601
Echinococcus granulosus sterol regulatory element binding protein 0.1144 0.1187 0.0914
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0656 0.0567 0.0274
Loa Loa (eye worm) hypothetical protein 0.1273 0.1351 0.1351
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0308 0.0125 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.278 0.3265 0.7048
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.3638 0.4355 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.139 1
Entamoeba histolytica hypothetical protein, conserved 0.073 0.0661 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.3638 0.4355 0.4181
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.278 0.3265 0.7048
Echinococcus multilocularis acylamino acid releasing enzyme 0.073 0.0661 0.0371
Loa Loa (eye worm) hypothetical protein 0.278 0.3265 0.3265
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.278 0.3265 0.7048
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.073 0.0661 0.1706
Onchocerca volvulus Prolyl endopeptidase homolog 0.073 0.0661 0.0389
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0308 0.0125 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.073 0.0661 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.3638 0.4355 0.4319
Entamoeba histolytica prolyl oligopeptidase family protein 0.073 0.0661 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0446 0.03 0.0238
Entamoeba histolytica dipeptidyl-peptidase, putative 0.073 0.0661 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.8082 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.3638 0.4355 1

Activities

Activity type Activity value Assay description Source Reference
Affinity constant (binding) = 0.1 uM In vitro affinity constant against beta-1 adrenergic receptor from guinea pig artia ChEMBL. 6138434
Affinity constant (binding) = 0.1 uM In vitro affinity constant against beta-1 adrenergic receptor from guinea pig artia ChEMBL. 6138434
Affinity constant (binding) = 10 uM In vitro affinity constant against beta-2 adrenergic receptor from guinea pig trachea ChEMBL. 6138434
Affinity constant (binding) = 10 uM In vitro affinity constant against beta-2 adrenergic receptor from guinea pig trachea ChEMBL. 6138434
Ratio (binding) = 100 Ratio of Beta-2(trachea) to Beta-1(Atria) adrenoceptor affinity constants from guinea pig ChEMBL. 6138434

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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