Detailed information for compound 1912909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.749 | Formula: C38H41N3O5
  • H donors: 3 H acceptors: 4 LogP: 5.92 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)[C@@]1(C)CO1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](c1ccccc1)NC(=O)c1ccc2c(c1)cccc2)C
  • InChi: 1S/C38H41N3O5/c1-25(2)20-32(35(43)38(3)24-46-38)41-37(45)33(21-26-12-6-4-7-13-26)39-34(42)23-31(28-15-8-5-9-16-28)40-36(44)30-19-18-27-14-10-11-17-29(27)22-30/h4-19,22,25,31-33H,20-21,23-24H2,1-3H3,(H,39,42)(H,40,44)(H,41,45)/t31-,32+,33+,38-/m1/s1
  • InChiKey: ROTBJYKPNLYFIC-NDTOYMFRSA-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 adhesion regulating molecule 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae RPN13 (YLR421C) subunit of the 19S regulatory particle of the 26S proteasome Get druggable targets OG5_128928 All targets in OG5_128928
Echinococcus multilocularis adhesion regulating molecule 1 Get druggable targets OG5_128928 All targets in OG5_128928
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128928 All targets in OG5_128928
Neospora caninum hypothetical protein Get druggable targets OG5_128928 All targets in OG5_128928
Brugia malayi Adhesion regulating molecule conserved region family protein Get druggable targets OG5_128928 All targets in OG5_128928
Echinococcus granulosus adhesion regulating molecule 1 Get druggable targets OG5_128928 All targets in OG5_128928
Toxoplasma gondii adhesion regulating molecule region protein, putative Get druggable targets OG5_128928 All targets in OG5_128928
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) Get druggable targets OG5_128928 All targets in OG5_128928
Babesia bovis conserved hypothetical protein Get druggable targets OG5_128928 All targets in OG5_128928
Onchocerca volvulus Proteasomal ubiquitin receptor ADRM1 homolog Get druggable targets OG5_128928 All targets in OG5_128928
Candida albicans similar to S. cerevisiae RPN13 (YLR421C) subunit of the 19S regulatory particle of the 26S proteasome Get druggable targets OG5_128928 All targets in OG5_128928
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 adhesion regulating molecule region protein, putative 0.01 1 0.5
Echinococcus granulosus adhesion regulating molecule 1 0.01 1 0.5
Leishmania major hypothetical protein, conserved 0.0052 0 0.5
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) 0.01 1 0.5
Echinococcus multilocularis adhesion regulating molecule 1 0.01 1 0.5
Plasmodium falciparum 26S proteasome regulatory subunit RPN13, putative 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 1 0.5
Onchocerca volvulus Proteasomal ubiquitin receptor ADRM1 homolog 0.0064 0.238 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method ChEMBL. 24767818
IC50 (functional) = 0.23 uM Cytotoxic activity against human RPMI8226 cells after 72 hrs by MTS assay ChEMBL. 24767818
Inhibition (binding) = 86.08 % Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate at 1 ug/ml by fluorescence method ChEMBL. 24767818

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24767818

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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