Detailed information for compound 443560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 954.115 | Formula: C52H67N5O12
  • H donors: 5 H acceptors: 7 LogP: 7.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(/C/2=N/O)c2c4nc5c(C)cc(cc5oc4c(c(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)N1CCN(CC1)CC(C)C
  • InChi: 1S/C52H67N5O12/c1-25(2)24-56-17-19-57(20-18-56)34-22-28(5)40-36(23-34)68-49-41(53-40)37-38-45(61)32(9)48-39(37)50(55-64)52(11,69-48)66-21-16-35(65-12)29(6)47(67-33(10)58)31(8)44(60)30(7)43(59)26(3)14-13-15-27(4)51(63)54-42(49)46(38)62/h13-16,21-23,25-26,29-31,35,43-44,47,59-61,64H,17-20,24H2,1-12H3,(H,54,63)/b14-13+,21-16+,27-15-,55-50-/t26-,29+,30+,31+,35-,43-,44+,47+,52-/m0/s1
  • InChiKey: LYUWSRYWEPOWNQ-XRDCNFHMSA-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
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0176 0.0539 0.0539
Plasmodium vivax methionine aminopeptidase 2, putative 0.1007 1 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0176 0.0539 0.0539
Toxoplasma gondii methionine aminopeptidase 0.0157 0.0325 0.0325
Treponema pallidum methionine aminopeptidase (map) 0.0157 0.0325 1
Toxoplasma gondii methionine aminopeptidase 0.0176 0.0539 0.0539
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1007 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.1007 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.1007 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.1007 1 1
Leishmania major methionine aminopeptidase 2, putative 0.1007 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0176 0.0539 0.0539
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0157 0.0325 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0176 0.0539 0.0539
Loa Loa (eye worm) methionine aminopeptidase type I 0.0176 0.0539 0.0539
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0157 0.0325 0.0325
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0176 0.0539 0.0539
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0157 0.0325 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0157 0.0325 0.0325
Chlamydia trachomatis methionine aminopeptidase 0.0157 0.0325 1
Echinococcus granulosus methionyl aminopeptidase 2 0.1007 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0157 0.0325 0.0325
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1007 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.1007 1 1
Giardia lamblia Methionine aminopeptidase 0.1007 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1007 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.1007 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0176 0.0539 0.0539
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0157 0.0325 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0157 0.0325 0.0325
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1007 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1007 1 1
Brugia malayi Methionine aminopeptidase protein type I 0.0176 0.0539 0.0539
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.1007 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0157 0.0325 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0157 0.0325 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1007 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0176 0.0539 0.0539
Echinococcus multilocularis methionyl aminopeptidase 2 0.1007 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.1007 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0176 0.0539 0.0539
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0157 0.0325 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.1007 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0157 0.0325 0.0325
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0176 0.0539 0.0539
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0157 0.0325 0.0325
Trypanosoma brucei methionine aminopeptidase, putative 0.0176 0.0539 0.0539
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0157 0.0325 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.008 ug ml-1 Antibacterial activity against rifamycin-sensitive Staphylococcus aureus CB190 ATCC 29213 ChEMBL. 17826091
MIC (functional) = 4 ug ml-1 Antibacterial activity against rifamycin-resistance Staphylococcous aureus CB372 ChEMBL. 17826091
MIC (functional) > 64 ug ml-1 Antibacterial activity against rifamycin-resistance Staphylococcous aureus CB370 ChEMBL. 17826091

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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