Detailed information for compound 60369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.744 | Formula: C30H43N3O6S
  • H donors: 4 H acceptors: 5 LogP: 3.9 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@H](CS(=O)c1ccccc1)O)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)C)C
  • InChi: 1S/C30H43N3O6S/c1-20(2)17-24(26(34)19-40(38)23-15-11-8-12-16-23)32-27(35)21(3)31-28(36)25(18-22-13-9-7-10-14-22)33-29(37)39-30(4,5)6/h7-16,20-21,24-26,34H,17-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t21?,24-,25?,26-,40?/m1/s1
  • InChiKey: XZBCGUXXUAPSJX-TXJMOMERSA-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
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0167 0.0025 0.0025
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2278 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.2278 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0283 0.0573 0.0549
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0283 0.0573 0.5
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0283 0.0573 0.0549
Toxoplasma gondii methionine aminopeptidase 2, putative 0.2278 1 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0283 0.0573 0.0549
Brugia malayi metallopeptidase family M24 containing protein 0.0283 0.0573 0.0549
Echinococcus granulosus methionyl aminopeptidase 2 0.2278 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0283 0.0573 0.0573
Schistosoma mansoni tyrosine kinase 0.0522 0.1703 0.1683
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0283 0.0573 0.5
Chlamydia trachomatis aminopeptidase P 0.0283 0.0573 0.5
Echinococcus multilocularis xaa Pro dipeptidase 0.0283 0.0573 0.0573
Treponema pallidum methionine aminopeptidase (map) 0.0283 0.0573 0.5
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0283 0.0573 0.0549
Echinococcus granulosus methionine aminopeptidase type I 0.0283 0.0573 0.0549
Echinococcus multilocularis xaa Pro dipeptidase 0.0283 0.0573 0.0573
Loa Loa (eye worm) methionine aminopeptidase type I 0.0283 0.0573 0.0549
Loa Loa (eye worm) hypothetical protein 0.0283 0.0573 0.0549
Mycobacterium ulcerans dipeptidase PepE 0.0283 0.0573 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0283 0.0573 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2278 1 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0283 0.0573 0.0549
Mycobacterium ulcerans aminopeptidase 0.0283 0.0573 0.5
Brugia malayi Methionine aminopeptidase protein type I 0.0283 0.0573 0.0549
Mycobacterium tuberculosis Dipeptidase PepE 0.0283 0.0573 0.5
Mycobacterium ulcerans dipeptidase 0.0283 0.0573 0.5
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0283 0.0573 0.5
Schistosoma mansoni tyrosine kinase 0.0278 0.0548 0.0524
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0283 0.0573 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2278 1 1
Leishmania major methionine aminopeptidase 2, putative 0.2278 1 1
Treponema pallidum aminopeptidase P 0.0283 0.0573 0.5
Echinococcus multilocularis insulin receptor 0.0167 0.0025 0.0025
Schistosoma mansoni tyrosine kinase 0.0278 0.0548 0.0524
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0283 0.0573 0.0573
Brugia malayi Furin-like cysteine rich region family protein 0.0522 0.1703 0.1683
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0283 0.0573 0.5
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0283 0.0573 0.0549
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0283 0.0573 0.5
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0283 0.0573 0.0573
Loa Loa (eye worm) TK/EGFR protein kinase 0.0522 0.1703 0.1683
Plasmodium vivax methionine aminopeptidase 2, putative 0.2278 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.2278 1 1
Schistosoma mansoni tyrosine kinase 0.028 0.0562 0.0539
Loa Loa (eye worm) hypothetical protein 0.0283 0.0573 0.0549
Loa Loa (eye worm) DNA-binding protein 0.0283 0.0573 0.0549
Echinococcus granulosus xaa Pro dipeptidase 0.0283 0.0573 0.0549
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.2278 1 1
Echinococcus granulosus xaa Pro dipeptidase 0.0283 0.0573 0.0549
Echinococcus multilocularis Proliferation associated protein 2G4 0.0283 0.0573 0.0573
Giardia lamblia Methionine aminopeptidase 0.2278 1 1
Echinococcus granulosus FACT complex subunit SPT16 0.0283 0.0573 0.0549
Echinococcus multilocularis methionine aminopeptidase, type I 0.0283 0.0573 0.0573
Echinococcus granulosus Proliferation associated protein 2G4 0.0283 0.0573 0.0549
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0283 0.0573 0.0549
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2278 1 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0283 0.0573 0.0549
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0283 0.0573 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2278 1 1
Echinococcus granulosus xaa pro aminopeptidase 0.0283 0.0573 0.0549
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2278 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.028 0.0562 0.0539
Brugia malayi metallopeptidase family M24 containing protein 0.0283 0.0573 0.0549
Schistosoma mansoni peptidase 0.0283 0.0573 0.0549
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0283 0.0573 0.0549
Echinococcus multilocularis epidermal growth factor receptor 0.0522 0.1703 0.1703
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0283 0.0573 0.5
Echinococcus granulosus epidermal growth factor receptor 0.028 0.0562 0.0539
Trypanosoma brucei methionine aminopeptidase 2, putative 0.2278 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.028 0.0562 0.0562
Mycobacterium ulcerans methionine aminopeptidase 0.0283 0.0573 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0522 0.1703 0.1683
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0283 0.0573 0.0549
Loa Loa (eye worm) hypothetical protein 0.0283 0.0573 0.0549
Echinococcus multilocularis methionyl aminopeptidase 2 0.2278 1 1
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0283 0.0573 0.0549
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0283 0.0573 0.5
Brugia malayi metallopeptidase family M24 containing protein 0.0283 0.0573 0.0549
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.2278 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.2278 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0283 0.0573 0.5
Echinococcus multilocularis FACT complex subunit SPT16 0.0283 0.0573 0.0573
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0283 0.0573 0.0549
Schistosoma mansoni tyrosine kinase 0.028 0.0562 0.0539
Schistosoma mansoni tyrosine kinase 0.0278 0.0548 0.0524
Entamoeba histolytica methionine aminopeptidase, putative 0.2278 1 1
Echinococcus multilocularis xaa pro aminopeptidase 0.0283 0.0573 0.0573

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ND 0 uM Inhibition of human renal renin at pH optimum 6.0 ChEMBL. 3305946
Inhibition (binding) ND 0 % Inhibition of porcine pepsin ChEMBL. 3305946
Inhibition (binding) = 12 % Inhibition of human renal renin at the concentration of 10e-5 M. ChEMBL. 3305946

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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