Detailed information for compound 168825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.647 | Formula: C30H38N4O4
  • H donors: 2 H acceptors: 4 LogP: 5.66 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)c1nccn1Cc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
  • InChi: 1S/C30H38N4O4/c1-21(2)17-25(27(35)28-31-15-16-34(28)19-23-11-7-5-8-12-23)32-29(36)26(18-22(3)4)33-30(37)38-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1
  • InChiKey: JUNPBJQEJIAZOS-UIOOFZCWSA-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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.1508 0.1508
Loa Loa (eye worm) hypothetical protein 0.0642 1 1
Giardia lamblia Cathepsin B precursor 0.005 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.005 0 0.5
Giardia lamblia Cathepsin B precursor 0.005 0 0.5
Echinococcus granulosus adhesion regulating molecule 1 0.0642 1 1
Leishmania major hypothetical protein, conserved 0.0334 0.4804 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.1508 0.1508
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 0.5601
Trypanosoma brucei proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 1
Toxoplasma gondii adhesion regulating molecule region protein, putative 0.0642 1 1
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 0.5601
Loa Loa (eye worm) hypothetical protein 0.0139 0.1508 0.1508
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0139 0.1508 1
Onchocerca volvulus Proteasomal ubiquitin receptor ADRM1 homolog 0.0407 0.6041 0.5
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 0.5601
Trypanosoma brucei proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 1
Giardia lamblia Cathepsin B precursor 0.005 0 0.5
Plasmodium falciparum 26S proteasome regulatory subunit RPN13, putative 0.0334 0.4804 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0139 0.1508 0.1508
Trypanosoma cruzi proteasome complex subunit Rpn13 ubiquitin receptor, putative 0.01 0.0845 0.5601
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) 0.0642 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.1508 0.1508
Plasmodium vivax 26S proteasome regulatory subunit RPN13, putative 0.01 0.0845 0.5
Echinococcus multilocularis adhesion regulating molecule 1 0.0642 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 39 % Inhibitory activity of the compound against human recombinant Calpain 1 at a concentration of 10 microM. ChEMBL. No reference
Inhibition (binding) = 39 % Inhibitory activity of the compound against human recombinant Calpain 1 at a concentration of 10 microM. ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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