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Compound Detail

CHEMBL573934

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COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573934
Phase Preclinical
Structure Type MOL
InChI Key OREDIHYKGISTDR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.31
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO5S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 7.16 7.16 70.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 7.06 7.06 87.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.0 7.0 100.0 1
Collagenase 3
CHEMBL280
 IC50 6.58 6.58 260.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.03 6.03 930.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 5.92 5.92 1200.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.89 5.89 1300.0 1
Stromelysin-1
CHEMBL283
 IC50 5.4 5.4 4000.0 1
Interstitial collagenase
CHEMBL332
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 70.0 nM 7.16 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
Neutrophil collagenase IC50 = 87.0 nM 7.06 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
72 kDa type IV collagenase IC50 = 100.0 nM 7.0 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Collagenase 3 IC50 = 260.0 nM 6.58 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Matrix metalloproteinase-9 IC50 = 930.0 nM 6.03 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Matrix metalloproteinase-16 IC50 = 1200.0 nM 5.92 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-14 IC50 = 1300.0 nM 5.89 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Stromelysin-1 IC50 = 4000.0 nM 5.4 Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry 19775099
Interstitial collagenase IC50 = 28000.0 nM 4.55 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 ... 19775099

Literature References

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

Data from ChEMBL 36 via Core Engine