Detailed information for compound 171786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.496 | Formula: C26H26N2O3
  • H donors: 3 H acceptors: 3 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C1(Cc2ccccc2c2c(C1)cccc2)C(=O)NCCCc1ccccc1
  • InChi: 1S/C26H26N2O3/c29-24(27-16-8-11-19-9-2-1-3-10-19)26(25(30)28-31)17-20-12-4-6-14-22(20)23-15-7-5-13-21(23)18-26/h1-7,9-10,12-15,31H,8,11,16-18H2,(H,27,29)(H,28,30)
  • InChiKey: XPBUDXXBELHNNP-UHFFFAOYSA-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 matrix metallopeptidase 8 (neutrophil collagenase) 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3817 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.9671 0.9595 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3817 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.3817 0.2839 1
Chlamydia trachomatis biotin carboxylase 0.3466 0.2433 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3817 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3817 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.3817 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.6204 0.5594 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3817 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9671 0.9595 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3817 0.2839 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.0022 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3817 0.2839 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1709 0.0405 0.5
Leishmania major acetyl-CoA carboxylase, putative 1.0022 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.0022 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7252 0.6803 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3817 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1709 0.0405 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3817 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3817 0.2839 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 1.0022 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7252 0.6803 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.0022 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3817 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.3817 0.2839 0.2839
Trypanosoma brucei unspecified product 0.251 0.1329 0.1329
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3817 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3817 0.2839 1
Trypanosoma brucei acetyl-CoA carboxylase 1.0022 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3817 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3817 0.2839 0.5074
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3817 0.2839 0.5074
Leishmania major carboxylase, putative 0.3817 0.2839 0.2839

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.9 uM Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 9685244
Ki (binding) = 1.9 uM Inhibition of human neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 9685244

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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