Detailed information for compound 1595001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.518 | Formula: C27H27N3O9
  • H donors: 1 H acceptors: 5 LogP: 2.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)n1nnc(c1)CCC(=O)O
  • InChi: 1S/C27H27N3O9/c1-34-20-6-13(7-21(35-2)26(20)36-3)23-15-8-18-19(39-12-38-18)9-16(15)25(17-11-37-27(33)24(17)23)30-10-14(28-29-30)4-5-22(31)32/h6-10,17,23-25H,4-5,11-12H2,1-3H3,(H,31,32)/t17-,23+,24-,25+/m0/s1
  • InChiKey: AGDJWTBHYWBCNX-AKEHSPCASA-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
Toxoplasma gondii prolyl endopeptidase 0.0579 0.077 0.2017
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.2803 0.4184 1
Mycobacterium ulcerans dipeptidase PepE 0.0139 0.0094 0.1118
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0252 0.0268 0.0621
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Echinococcus granulosus heat shock protein 0.0105 0.0042 0.0033
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0579 0.077 1
Mycobacterium ulcerans dipeptidase 0.0139 0.0094 0.1118
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Toxoplasma gondii creatinase domain-containing protein 0.0252 0.0268 0.0628
Echinococcus granulosus acylamino acid releasing enzyme 0.0579 0.077 0.0762
Brugia malayi heat shock protein 90 0.0105 0.0042 0.0042
Echinococcus granulosus xaa Pro dipeptidase 0.0107 0.0045 0.0036
Echinococcus multilocularis xaa Pro dipeptidase 0.0107 0.0045 0.0036
Giardia lamblia Alanyl dipeptidyl peptidase 0.0579 0.077 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.2803 0.4184 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.6591 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0579 0.077 1
Trypanosoma cruzi aminopeptidase P1, putative 0.0252 0.0268 0.0621
Loa Loa (eye worm) hypothetical protein 0.0579 0.077 0.0731
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Toxoplasma gondii peptidase D, putative 0.0107 0.0045 0.001
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0139 0.0094 0.1118
Loa Loa (eye worm) hypothetical protein 0.0107 0.0045 0.0004
Echinococcus granulosus xaa Pro dipeptidase 0.0107 0.0045 0.0036
Onchocerca volvulus 0.0139 0.0094 0.0049
Entamoeba histolytica prolyl oligopeptidase family protein 0.0579 0.077 1
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0252 0.0268 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0579 0.077 1
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0107 0.0045 0.005
Trichomonas vaginalis conserved hypothetical protein 0.0579 0.077 1
Trypanosoma cruzi heat shock protein 85, putative 0.0105 0.0042 0.0078
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0107 0.0045 0.0009
Entamoeba histolytica hypothetical protein, conserved 0.0252 0.0268 0.3113
Loa Loa (eye worm) hypothetical protein 0.0184 0.0163 0.0122
Trypanosoma cruzi oligopeptidase b 0.0579 0.077 0.1823
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0579 0.077 0.1823
Trypanosoma cruzi Heat shock protein 83, putative 0.0105 0.0042 0.0078
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0579 0.077 0.1758
Trypanosoma cruzi aminopeptidase P, putative 0.0107 0.0045 0.0087
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Plasmodium vivax peptidase, putative 0.0252 0.0268 0.3113
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.2803 0.4184 1
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.0252 0.0268 0.0547
Entamoeba histolytica aminopeptidase, putative 0.0252 0.0268 0.3113
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0579 0.077 0.0731
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0579 0.077 0.0731
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Leishmania major oligopeptidase b 0.0579 0.077 0.1823
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Trypanosoma brucei prolyl endopeptidase 0.0579 0.077 0.1758
Trypanosoma cruzi heat shock protein 90, putative 0.0105 0.0042 0.0078
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0127 0.0076 0.0034
Mycobacterium tuberculosis Dipeptidase PepE 0.0139 0.0094 0.1118
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0579 0.077 1
Trypanosoma cruzi heat shock protein 85, putative 0.0105 0.0042 0.0078
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Treponema pallidum aminopeptidase P 0.0252 0.0268 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0579 0.077 0.0731
Echinococcus multilocularis heat shock protein 90 0.0105 0.0042 0.0033
Brugia malayi prolyl oligopeptidase family protein 0.2803 0.4184 0.4184
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0579 0.077 0.1758
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0579 0.077 1
Plasmodium falciparum peptidase, putative 0.0579 0.077 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0045 0.0004
Trypanosoma cruzi oligopeptidase b 0.0579 0.077 0.1823
Trichomonas vaginalis heat shock protein, putative 0.0105 0.0042 0.043
Brugia malayi Endoplasmin precursor 0.0105 0.0042 0.0042
Brugia malayi prolyl oligopeptidase family protein 0.0579 0.077 0.077
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0107 0.0045 0.0036
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0252 0.0268 0.0621
Echinococcus granulosus Dipeptidyl peptidase 9 0.2803 0.4184 0.4179
Trypanosoma brucei prolyl oligopeptidase, putative 0.0579 0.077 0.1758
Echinococcus multilocularis xaa Pro dipeptidase 0.0107 0.0045 0.0036
Loa Loa (eye worm) hypothetical protein 0.0926 0.1302 0.1266
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Trypanosoma cruzi prolyl endopeptidase 0.0579 0.077 0.1823
Entamoeba histolytica prolyl oligopeptidase family protein 0.0579 0.077 1
Loa Loa (eye worm) hypothetical protein 0.1878 0.2763 0.2733
Loa Loa (eye worm) hypothetical protein 0.0579 0.077 0.0731
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.6591 1 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0579 0.077 0.2017
Echinococcus granulosus xaa pro aminopeptidase 0.0252 0.0268 0.026
Brugia malayi prolyl oligopeptidase family protein 0.0579 0.077 0.077
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0579 0.077 0.1823
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.6591 1 1
Echinococcus granulosus heat shock protein 90 0.0105 0.0042 0.0033
Trypanosoma cruzi heat shock protein 85, putative 0.0105 0.0042 0.0078
Echinococcus granulosus prolyl endopeptidase 0.0579 0.077 0.0762
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0107 0.0045 0.0004
Mycobacterium ulcerans aminopeptidase 0.0139 0.0094 0.1118
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0107 0.0045 0.0036
Echinococcus multilocularis Dipeptidyl peptidase 9 0.2803 0.4184 0.4179
Toxoplasma gondii hypothetical protein 0.0579 0.077 0.2017
Mycobacterium tuberculosis Probable peptidase 0.0579 0.077 1
Trypanosoma cruzi hypothetical protein, conserved 0.0579 0.077 0.1823
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Giardia lamblia Heat shock protein HSP 90-alpha 0.0105 0.0042 0.043
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0579 0.077 0.0731
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0579 0.077 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.2803 0.4184 0.416
Trypanosoma cruzi hypothetical protein, conserved 0.0579 0.077 0.1823
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Loa Loa (eye worm) prolyl oligopeptidase 0.6591 1 1
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Giardia lamblia Xaa-Pro dipeptidase 0.0107 0.0045 0.0478
Brugia malayi metallopeptidase family M24 containing protein 0.0252 0.0268 0.0268
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0579 0.077 0.1823
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Brugia malayi prolyl oligopeptidase family protein 0.0579 0.077 0.077
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0184 0.0163 0.0369
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0107 0.0045 0.0478
Echinococcus multilocularis xaa pro aminopeptidase 0.0252 0.0268 0.026
Echinococcus multilocularis prolyl endopeptidase 0.0579 0.077 0.0762
Chlamydia trachomatis aminopeptidase P 0.0139 0.0094 0.5
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0139 0.0094 0.1118
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0579 0.077 0.0731
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.2457 0.3653 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0579 0.077 0.1823
Plasmodium falciparum aminopeptidase P 0.0252 0.0268 0.3113
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.2803 0.4184 1
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Echinococcus multilocularis heat shock protein 0.0105 0.0042 0.0033
Trypanosoma brucei oligopeptidase b 0.0579 0.077 0.1758
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0579 0.077 1
Leishmania major heat shock protein 83-1 0.0105 0.0042 0.0078
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.2803 0.4184 1
Plasmodium vivax hypothetical protein, conserved 0.0579 0.077 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0579 0.077 0.0728
Echinococcus multilocularis acylamino acid releasing enzyme 0.0579 0.077 0.0762
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.6591 1 1
Brugia malayi metallopeptidase family M24 containing protein 0.0107 0.0045 0.0045
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0107 0.0045 0.0087
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0107 0.0045 0.0087
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0139 0.0094 0.1118
Entamoeba histolytica prolyl oligopeptidase family protein 0.0579 0.077 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0579 0.077 1
Brugia malayi hypothetical protein 0.1878 0.2763 0.2763
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0579 0.077 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 umol/L Cytotoxicity against human HeLa cells after 2 days by MTT assay ChEMBL. 21821321
IC50 (functional) > 10 umol/L Cytotoxicity against human K562 cells after 2 days by MTT assay ChEMBL. 21821321

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21821321

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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