Detailed information for compound 160545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.567 | Formula: C27H34N2O9
  • H donors: 3 H acceptors: 3 LogP: 2.35 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNCCOc1cc(=O)oc2c1ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)OC(=O)c1ccc([nH]1)C)OC
  • InChi: 1S/C27H34N2O9/c1-14-7-9-17(29-14)25(32)37-23-21(31)26(38-27(3,4)24(23)33-6)35-18-10-8-16-19(34-12-11-28-5)13-20(30)36-22(16)15(18)2/h7-10,13,21,23-24,26,28-29,31H,11-12H2,1-6H3/t21-,23+,24-,26-/m1/s1
  • InChiKey: CSYCZOSMKBBVBS-KBQHCZQWSA-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
Echinococcus granulosus gamma secretase subunit aph 1 0.2493 0.3575 0.3575
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0215 0.0298 1
Trypanosoma brucei Aph-1 protein, putative 0.0971 0.1386 1
Echinococcus multilocularis nicalin 0.0039 0.0044 0.0044
Brugia malayi olfactory channel protein osm-9 0.0242 0.0336 0.0242
Loa Loa (eye worm) hypothetical protein 0.0105 0.0139 0.0043
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0061 0.0076 0.0239
Echinococcus multilocularis calcium release activated calcium channel 0.6958 1 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.2493 0.3575 0.3575
Echinococcus granulosus Nicastrin 0.0105 0.0139 0.0139
Entamoeba histolytica presenilin 1 peptidase, putative 0.0215 0.0298 1
Echinococcus granulosus calcium release activated calcium channel 0.6958 1 1
Brugia malayi hypothetical protein 0.0105 0.0139 0.0043
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0215 0.0298 1
Trypanosoma cruzi Aph-1 protein, putative 0.0971 0.1386 1
Echinococcus granulosus presenilin enhancer 2 0.0202 0.0279 0.0279
Loa Loa (eye worm) hypothetical protein 0.6958 1 1
Echinococcus multilocularis presenilin enhancer 2 0.0202 0.0279 0.0279
Echinococcus multilocularis Nicastrin 0.0105 0.0139 0.0139
Schistosoma mansoni gamma-secretase subunit aph-1 0.2493 0.3575 0.3484
Schistosoma mansoni Protein orai-1 0.6958 1 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0215 0.0298 0.1896
Trypanosoma cruzi Aph-1 protein, putative 0.0971 0.1386 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2493 0.3575 0.3512
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0215 0.0298 1
Toxoplasma gondii hypothetical protein 0.0075 0.0097 1
Brugia malayi gamma-secretase subunit aph-1 0.2493 0.3575 0.3512
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0215 0.0298 0.1896
Echinococcus granulosus presenilin 0.0215 0.0298 0.0298
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0215 0.0298 0.1896
Schistosoma mansoni Protein orai-1 0.6958 1 1
Echinococcus granulosus nicalin 0.0039 0.0044 0.0044
Echinococcus multilocularis presenilin 0.0215 0.0298 0.0298
Brugia malayi Presenilin family protein 0.0215 0.0298 0.0203
Loa Loa (eye worm) hypothetical protein 0.0242 0.0336 0.0242
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0215 0.0298 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0215 0.0298 0.0161
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0202 0.0279 0.0184
Brugia malayi hypothetical protein 0.0105 0.0139 0.0043
Echinococcus multilocularis Nicastrin 0.0105 0.0139 0.0139
Brugia malayi gamma-secretase subunit pen-2 0.0202 0.0279 0.0184

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.2 ug ml-1 In vitro antibacterial activity against S. epidermidis 012GO39 OxaTei-R ChEMBL. 10522710
MIC (functional) = 2.5 ug ml-1 In vitro antibacterial activity against S. aureus 011HT3 ChEMBL. 10522710
MIC (functional) = 2.5 ug ml-1 In vitro antibacterial activity against S. aureus 011GO76 OfloOxaEry-R ChEMBL. 10522710
MIC (functional) = 5 ug ml-1 In vitro antibacterial activity against S. pyogenes O2A1UC1 ChEMBL. 10522710
MIC (functional) = 20 ug ml-1 In vitro antibacterial activity against S. aureus 011HT1 Nov-R ChEMBL. 10522710
MIC (functional) > 40 ug ml-1 In vitro antibacterial activity against E. faecium 02D31P2 VanTeiEry-R ChEMBL. 10522710
Ratio (binding) = 2.3 In vitro inhibition of supercoiling activity of E. coli DNA gyrase as the ratio of IC50 of Novobiocin and IC50 of compound ChEMBL. 10522710
Ratio (binding) = 2.3 In vitro inhibition of supercoiling activity of E. coli DNA gyrase as the ratio of IC50 of Novobiocin and IC50 of compound ChEMBL. 10522710

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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