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Compound Detail

CHEMBL575895

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COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575895
Phase Preclinical
Structure Type MOL
InChI Key QPFIKHZWPMXTRS-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
1.65
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13NO5S
MW 307.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 4.85 4.85 14000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.62 4.62 24000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.6 4.6 25000.0 1
Collagenase 3
CHEMBL280
 IC50 4.55 4.55 28000.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 4.51 4.51 31000.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.46 4.46 35000.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 14000.0 nM 4.85 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
Matrix metalloproteinase-9 IC50 = 24000.0 nM 4.62 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Matrix metalloproteinase-14 IC50 = 25000.0 nM 4.6 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Collagenase 3 IC50 = 28000.0 nM 4.55 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Matrix metalloproteinase-16 IC50 = 31000.0 nM 4.51 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
72 kDa type IV collagenase IC50 = 35000.0 nM 4.46 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Neutrophil collagenase IC50 = 72000.0 nM 4.14 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 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 Matrix metalloproteinase-14 1
19775099 10.1021/jm900335a Collagenase 3 1
19775099 10.1021/jm900335a Matrix metalloproteinase-16 1
19775099 10.1021/jm900335a 72 kDa type IV collagenase 1
19775099 10.1021/jm900335a Neutrophil collagenase 1
19775099 10.1021/jm900335a Interstitial collagenase 1
19775099 10.1021/jm900335a Stromelysin-1 1

Data from ChEMBL 36 via Core Engine