Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL579067

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579067
Phase Preclinical
Structure Type MOL
InChI Key YMAXKJGQKQACFZ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.95
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O6S
MW 398.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 6.42 6.42 380.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.38 6.38 420.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.15 6.15 710.0 1
Collagenase 3
CHEMBL280
 IC50 6.03 6.03 940.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 5.92 5.92 1200.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 5.19 5.19 6500.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 380.0 nM 6.42 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
Matrix metalloproteinase-9 IC50 = 420.0 nM 6.38 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
72 kDa type IV collagenase IC50 = 710.0 nM 6.15 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Collagenase 3 IC50 = 940.0 nM 6.03 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Neutrophil collagenase IC50 = 1200.0 nM 5.92 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
Matrix metalloproteinase-16 IC50 = 6500.0 nM 5.19 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-14 IC50 = 8100.0 nM 5.09 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099

Literature References

PubMed DOI Target Context # Activities
19775099 10.1021/jm900335a Macrophage metalloelastase 1
19775099 10.1021/jm900335a Matrix metalloproteinase-9 1
19775099 10.1021/jm900335a 72 kDa type IV collagenase 1
19775099 10.1021/jm900335a Collagenase 3 1
19775099 10.1021/jm900335a Neutrophil collagenase 1
19775099 10.1021/jm900335a Matrix metalloproteinase-16 1
19775099 10.1021/jm900335a Matrix metalloproteinase-14 1
19775099 10.1021/jm900335a Interstitial collagenase 1
19775099 10.1021/jm900335a Stromelysin-1 1

Data from ChEMBL 36 via Core Engine