Detailed information for compound 306825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.562 | Formula: C23H30N2O2S
  • H donors: 2 H acceptors: 2 LogP: 4.64 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1S)CC(C)C)Cc1ccccc1
  • InChi: 1S/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m1/s1
  • InChiKey: GHRJWXDBCCXKGI-UXHICEINSA-N  

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 1 (interstitial collagenase) Starlite/ChEMBL No 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 Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni glutamate receptor NMDA 0.0225 0.0453 0.0153
Echinococcus multilocularis receptor type guanylyl cyclase 0.0225 0.0453 0.0453
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0225 0.0453 0.0453
Echinococcus multilocularis GPCR, family 3, C terminal 0.0388 0.1026 0.1026
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0388 0.1026 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0225 0.0453 0.0453
Brugia malayi metabotropic glutamate receptor type 2 0.1164 0.3756 0.4342
Entamoeba histolytica hypothetical protein 0.0225 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0612 0.1816 0.1427
Echinococcus multilocularis glutamate receptor 2 0.0225 0.0453 0.0453
Schistosoma mansoni tyrosine kinase 0.0225 0.0453 0.0153
Echinococcus granulosus metabotropic glutamate receptor 2 0.2001 0.6697 0.6697
Onchocerca volvulus Poor gastrulation protein homolog 0.0388 0.1026 1
Echinococcus multilocularis nmda type glutamate receptor 0.0225 0.0453 0.0453
Leishmania major extracellular receptor, putative 0.0225 0.0453 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0225 0.0453 0.0453
Loa Loa (eye worm) glutamate receptor 0.094 0.2967 0.2633
Echinococcus multilocularis tyrosine kinase 0.0225 0.0453 0.0453
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2164 0.727 0.8962
Loa Loa (eye worm) glutamate receptor 0.2389 0.806 0.7968
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2001 0.6697 0.6697
Echinococcus multilocularis metabotropic glutamate receptor 5 0.2941 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0225 0.0453 0.0453
Schistosoma mansoni tyrosine kinase 0.0225 0.0453 0.0153
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0612 0.1816 0.1427
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0225 0.0453 0.0453
Brugia malayi Receptor family ligand binding region containing protein 0.0612 0.1816 0.1792
Schistosoma mansoni metabotropic glutamate receptor 0.2001 0.6697 0.7174
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0612 0.1816 0.1427
Schistosoma mansoni protein kinase 0.0225 0.0453 0.0153
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0225 0.0453 0.0453
Echinococcus granulosus GPCR family 3 C terminal 0.0388 0.1026 0.1026
Echinococcus granulosus atrial natriuretic peptide receptor 0.0225 0.0453 0.0453
Schistosoma mansoni metabotropic glutamate receptor 0.1164 0.3756 0.3867
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0388 0.1026 0.0754
Echinococcus granulosus glutamate receptor 2 0.0225 0.0453 0.0453
Echinococcus multilocularis glutamate receptor 2 0.0225 0.0453 0.0453
Brugia malayi Metabotropic glutamate receptor precursor. 0.2389 0.806 1
Echinococcus granulosus nmda type glutamate receptor 0.0225 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0388 0.1026 0.0601
Echinococcus granulosus tyrosine kinase 0.0225 0.0453 0.0453
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0225 0.0453 0.0453
Schistosoma mansoni hypothetical protein 0.0388 0.1026 0.0798
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0225 0.0453 0.0453
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2716 0.9211 1
Trypanosoma cruzi extracellular receptor, putative 0.0225 0.0453 0.5
Echinococcus granulosus glutamate receptor 2 0.0225 0.0453 0.0453
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0225 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.2941 1 1
Echinococcus granulosus receptor type guanylyl cyclase 0.0225 0.0453 0.0453

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibitory activity was tested against human collagenase (MMP-1) ChEMBL. No reference
IC50 (binding) = 1.1 uM Inhibitory activity was tested against human collagenase (MMP-1) 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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