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Compound Detail

CHEMBL584122

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COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584122
Phase Preclinical
Structure Type MOL
InChI Key OAJUMLCSJOEUON-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.44
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO6S
MW 399.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.39 6.39 410.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 6.04 6.04 920.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.89 5.89 1300.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 5.72 5.72 1900.0 1
Collagenase 3
CHEMBL280
 IC50 5.57 5.57 2700.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.4 5.4 4000.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 5.22 5.22 6000.0 1
Stromelysin-1
CHEMBL283
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 410.0 nM 6.39 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Macrophage metalloelastase IC50 = 920.0 nM 6.04 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
72 kDa type IV collagenase IC50 = 1300.0 nM 5.89 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Neutrophil collagenase IC50 = 1900.0 nM 5.72 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
Collagenase 3 IC50 = 2700.0 nM 5.57 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Matrix metalloproteinase-14 IC50 = 4000.0 nM 5.4 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-16 IC50 = 6000.0 nM 5.22 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Stromelysin-1 IC50 = 22000.0 nM 4.66 Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry 19775099

Literature References

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

Data from ChEMBL 36 via Core Engine