Detailed information for compound 345364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.041 | Formula: C28H27ClN2O7S
  • H donors: 3 H acceptors: 5 LogP: 6.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(Cl)ccc2c1c(C)c(o2)C(=O)Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
  • InChi: 1S/C28H27ClN2O7S/c1-15(2)24(28(33)34)31-39(35,36)20-11-7-18(8-12-20)17-5-9-19(10-6-17)30-27(32)25-16(3)23-22(38-25)14-13-21(29)26(23)37-4/h5-15,24,31H,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1
  • InChiKey: IRPQGYYABIPNQJ-DEOSSOPVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
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 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE HYDROLASE 0.2692 0 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.6204 0.6466 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.4902 0.407 0.9531
Onchocerca volvulus Matrilysin homolog 0.4989 0.423 1
Loa Loa (eye worm) matrixin family protein 0.5431 0.5043 1
Brugia malayi Matrixin family protein 0.5431 0.5043 1
Schistosoma mansoni hypothetical protein 0.3134 0.0814 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.8123 1 0.5
Loa Loa (eye worm) matrixin family protein 0.4902 0.407 0.8069
Mycobacterium ulcerans hydrolase 0.2692 0 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2692 0 0.5
Brugia malayi Hemopexin family protein 0.3134 0.0814 0.1614

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.91 Inhibition of MMP14 (unknown origin) ChEMBL. 17275314
IC50 (binding) nM Inhibitory concentration against MMP-3; - = not available ChEMBL. 16153831
IC50 (binding) nM Inhibitory concentration against Aggrecanase 1; - = not available ChEMBL. 16153831
IC50 (binding) nM Inhibitory concentration against TACE; - = not available ChEMBL. 16153831
IC50 (binding) nM Inhibitory concentration against MMP-7; - = not available ChEMBL. 16153831
IC50 (binding) nM Inhibitory concentration against MMP-8; - = not available ChEMBL. 16153831
IC50 (binding) nM Inhibitory concentration against MMP-9; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against MMP-3; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against MMP-7; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against MMP-8; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against MMP-9; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against Aggrecanase 1; - = not available ChEMBL. 16153831
IC50 (binding) 0 nM Inhibitory concentration against TACE; - = not available ChEMBL. 16153831
IC50 (binding) = 1.9 nM Inhibitory concentration against MMP-13 ChEMBL. 16153831
IC50 (binding) = 1.9 nM Inhibitory concentration against MMP-13 ChEMBL. 16153831
IC50 (binding) = 1490 nM Inhibitory concentration against MMP-2 ChEMBL. 16153831
IC50 (binding) = 1490 nM Inhibitory concentration against MMP-2 ChEMBL. 16153831
IC50 (binding) = 12400 nM Inhibitory concentration against MMP-14 ChEMBL. 16153831
IC50 (binding) = 12400 nM Inhibitory concentration against MMP-14 ChEMBL. 16153831
IC50 (binding) = 34000 nM Inhibitory concentration against MMP-1 ChEMBL. 16153831
IC50 (binding) = 34000 nM Inhibitory concentration against MMP-1 ChEMBL. 16153831
log(1/IC50) (binding) = 4.91 Inhibition of MMP14 (unknown origin) ChEMBL. 17275314
Ratio (binding) = 785 Ratio of the inhibitory concentration against MMP-2 to that of MMP-13 ChEMBL. 16153831

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.