Detailed information for compound 56567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.803 | Formula: C34H45N3O5S
  • H donors: 4 H acceptors: 4 LogP: 6.61 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@H](CSc1ccc2c(c1)cccc2)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C)C
  • InChi: 1S/C34H45N3O5S/c1-22(2)18-28(30(38)21-43-27-17-16-25-14-10-11-15-26(25)20-27)36-31(39)23(3)35-32(40)29(19-24-12-8-7-9-13-24)37-33(41)42-34(4,5)6/h7-17,20,22-23,28-30,38H,18-19,21H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)/t23?,28-,29?,30-/m1/s1
  • InChiKey: QYGUWSUSVCXURN-IEWFDBEDSA-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
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0933 0.5539
Brugia malayi trehalase 0.0096 0.0065 0.0106
Brugia malayi Trehalase family protein 0.0277 0.1604 0.2633
Loa Loa (eye worm) hypothetical protein 0.0096 0.0065 0.0065
Echinococcus multilocularis potassium voltage gated channel protein 0.0806 0.6092 1
Schistosoma mansoni alpha-glucosidase 0.0563 0.4031 0.6617
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Trichomonas vaginalis trehalase, putative 0.0277 0.1604 0.952
Brugia malayi hypothetical protein 0.0277 0.1604 0.2633
Brugia malayi hypothetical protein 0.0096 0.0065 0.0106
Loa Loa (eye worm) trehalase 0.0277 0.1604 0.1604
Brugia malayi Glycosyl hydrolases family 31 protein 0.0563 0.4031 0.6617
Loa Loa (eye worm) hypothetical protein 0.0626 0.4566 0.4566
Mycobacterium leprae Possible hydrolase 0.0134 0.0391 0.5
Schistosoma mansoni hypothetical protein 0.0576 0.4142 0.6799
Echinococcus multilocularis lysosomal alpha glucosidase 0.0563 0.4031 0.6617
Leishmania major glycosyl hydrolase, putative 0.0134 0.0391 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0806 0.6092 1
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Plasmodium vivax hypothetical protein, conserved 0.0191 0.0873 0.5
Schistosoma mansoni alpha-glucosidase 0.0563 0.4031 0.6617
Loa Loa (eye worm) hypothetical protein 0.0277 0.1604 0.1604
Onchocerca volvulus Trehalase homolog 0.0277 0.1604 0.4688
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0576 0.4142 0.6799
Loa Loa (eye worm) trehalase 0.0277 0.1604 0.1604
Loa Loa (eye worm) trehalase 0.0096 0.0065 0.0065
Brugia malayi Trehalase family protein 0.0096 0.0065 0.0106
Onchocerca volvulus 0.0277 0.1604 0.4688
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0065 0.0065
Treponema pallidum hypothetical protein 0.0096 0.0065 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0806 0.6092 1
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Loa Loa (eye worm) TRE-1 protein 0.0277 0.1604 0.1604
Onchocerca volvulus 0.0378 0.2462 1
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Echinococcus multilocularis lysosomal alpha glucosidase 0.0563 0.4031 0.6617
Echinococcus multilocularis beta galactosidase 0.0626 0.4566 0.7495
Echinococcus granulosus potassium voltage gated channel protein 0.0806 0.6092 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0321 0.1973 1
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Toxoplasma gondii melibiase subfamily protein 0.0088 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0277 0.1604 0.952
Onchocerca volvulus 0.0277 0.1604 0.4688
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0563 0.4031 0.4031
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0576 0.4142 0.6799
Schistosoma mansoni amine GPCR 0.0203 0.0975 0.16
Loa Loa (eye worm) hypothetical protein 0.0181 0.0788 0.0788
Trypanosoma brucei glycosyl hydrolase, putative 0.0134 0.0391 0.5
Loa Loa (eye worm) trehalase 0.0277 0.1604 0.1604
Trypanosoma cruzi glycosyl hydrolase, putative 0.0143 0.0461 0.5
Onchocerca volvulus 0.0277 0.1604 0.4688
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0191 0.0873 0.5
Loa Loa (eye worm) hypothetical protein 0.0576 0.4142 0.4142
Loa Loa (eye worm) hypothetical protein 0.0277 0.1604 0.1604
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Brugia malayi Trehalase family protein 0.0096 0.0065 0.0106
Brugia malayi Trehalase protein 5 0.0096 0.0065 0.0106
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0287 0.1685 0.1685
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0576 0.4142 0.6799
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0806 0.6092 1
Brugia malayi Trehalase family protein 0.0277 0.1604 0.2633
Loa Loa (eye worm) hypothetical protein 0.0806 0.6092 0.6092
Loa Loa (eye worm) TRE-2 protein 0.0277 0.1604 0.1604
Loa Loa (eye worm) hypothetical protein 0.0096 0.0065 0.0065
Brugia malayi Trehalase family protein 0.0277 0.1604 0.2633
Loa Loa (eye worm) apoptosis regulator protein 0.0576 0.4142 0.4142
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0771 0.5793 0.9509
Trichomonas vaginalis glucosylceramidase, putative 0.0287 0.1685 1
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Loa Loa (eye worm) hypothetical protein 0.0096 0.0065 0.0065
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0933 0.5539
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0576 0.4142 0.6799
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0321 0.1973 1
Brugia malayi hypothetical protein 0.0096 0.0065 0.0106
Schistosoma mansoni hypothetical protein 0.0576 0.4142 0.6799
Loa Loa (eye worm) trehalase 0.0096 0.0065 0.0065
Brugia malayi Trehalase family protein 0.0277 0.1604 0.2633
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0576 0.4142 0.6799
Brugia malayi hypothetical protein 0.0096 0.0065 0.0106
Onchocerca volvulus 0.0277 0.1604 0.4688
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.0847 0.5028
Loa Loa (eye worm) hypothetical protein 0.0277 0.1604 0.1604
Schistosoma mansoni apoptosis regulator bax 0.0576 0.4142 0.6799
Loa Loa (eye worm) hypothetical protein 0.0277 0.1604 0.1604
Brugia malayi trehalase I 0.0096 0.0065 0.0106
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0287 0.1685 0.2766
Echinococcus granulosus beta galactosidase 0.0626 0.4566 0.7495
Onchocerca volvulus 0.0277 0.1604 0.4688
Loa Loa (eye worm) hypothetical protein 0.0277 0.1604 0.1604
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0576 0.4142 0.6799
Schistosoma mansoni voltage-gated potassium channel 0.0806 0.6092 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0563 0.4031 0.6617
Schistosoma mansoni hypothetical protein 0.0576 0.4142 0.6799
Schistosoma mansoni beta-galactosidase 0.0626 0.4566 0.7495

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 uM The compound was tested for inhibition of human renal renin at the pH optimum 6.0 ;ND means no data ChEMBL. 3305946
Inhibition (binding) 0 % The compound was tested for inhibition of pepsin at the concentration of 10e-5 M; ND means no data ChEMBL. 3305946
Inhibition (binding) = 23 % 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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