Detailed information for compound 1071468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 683.813 | Formula: C31H49N5O10S
  • H donors: 7 H acceptors: 9 LogP: 0.98 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C=O)CC(C)C)CC[S+](C)[O-])NC(=O)[C@@H](NC(=O)OCc1ccccc1)CO
  • InChi: 1S/C31H49N5O10S/c1-19(2)13-22(15-37)32-28(41)24(14-20(3)4)34-27(40)23(11-12-47(5)45)33-29(42)25(16-38)35-30(43)26(17-39)36-31(44)46-18-21-9-7-6-8-10-21/h6-10,15,19-20,22-26,38-39H,11-14,16-18H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)(H,36,44)/t22-,23-,24-,25-,26-,47?/m0/s1
  • InChiKey: IRGYAWFSRNHKMR-LQWNIRGESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kallikrein-related peptidase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein kallikrein-related peptidase 3 238 aa 196 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi intermediate filament protein 0.0029 0.8055 0.7821
Echinococcus granulosus lamin dm0 0.0029 0.8055 0.8
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.8055 0.8055
Onchocerca volvulus 0.0029 0.8055 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.1074 0.1074
Echinococcus multilocularis musashi 0.0029 0.8055 0.8
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.96 0.5
Onchocerca volvulus 0.0029 0.8055 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.8055 0.8055
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.8055 0.7821
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0032 0.96 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0032 0.96 0.5
Loa Loa (eye worm) intermediate filament protein 0.0029 0.8055 0.8055
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.96 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0032 0.96 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0275 0.0275
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.96 0.5
Echinococcus multilocularis lamin 0.0029 0.8055 0.8
Loa Loa (eye worm) hypothetical protein 0.0029 0.778 0.778
Echinococcus granulosus lamin 0.0029 0.8055 0.8
Echinococcus granulosus intermediate filament protein 0.0029 0.8055 0.8
Echinococcus multilocularis lamin dm0 0.0029 0.8055 0.8

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25.9 nM Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay ChEMBL. 19541487

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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