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Compound Detail

CHEMBL573935

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O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573935
Phase Preclinical
Structure Type MOL
InChI Key HGICQEUHJFERNR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.81
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.76
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 C20H16O4S
MW 352.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 6.58 6.58 260.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 6.54 6.54 290.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.29 6.29 510.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 5.82 5.82 1500.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 5.37 5.37 4300.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.27 5.27 5400.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.14 5.14 7300.0 1
Interstitial collagenase
CHEMBL332
 IC50 4.64 4.64 23000.0 1
Stromelysin-1
CHEMBL283
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 260.0 nM 6.58 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Neutrophil collagenase IC50 = 290.0 nM 6.54 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
72 kDa type IV collagenase IC50 = 510.0 nM 6.29 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Macrophage metalloelastase IC50 = 1500.0 nM 5.82 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
Matrix metalloproteinase-16 IC50 = 4300.0 nM 5.37 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-14 IC50 = 5400.0 nM 5.27 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-9 IC50 = 7300.0 nM 5.14 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Interstitial collagenase IC50 = 23000.0 nM 4.64 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 ... 19775099
Stromelysin-1 IC50 = 74000.0 nM 4.13 Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry 19775099

Literature References

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

Data from ChEMBL 36 via Core Engine