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Compound Detail

CHEMBL574605

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CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574605
Phase Preclinical
Structure Type MOL
InChI Key CPUBMGYGVNFLPZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.80
ALogP
4
HBA
2
HBD
83.5
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 C21H19NO4S
MW 381.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 8.22 8.22 6.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.14 7.14 73.0 1
Collagenase 3
CHEMBL280
 IC50 7.13 7.13 74.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.47 6.47 340.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 6.41 6.41 390.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 6.33 6.33 470.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.07 6.07 860.0 1
Stromelysin-1
CHEMBL283
 IC50 5.25 5.25 5600.0 1
Interstitial collagenase
CHEMBL332
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 6.0 nM 8.22 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
72 kDa type IV collagenase IC50 = 73.0 nM 7.14 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Collagenase 3 IC50 = 74.0 nM 7.13 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Matrix metalloproteinase-9 IC50 = 340.0 nM 6.47 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Neutrophil collagenase IC50 = 390.0 nM 6.41 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
Matrix metalloproteinase-16 IC50 = 470.0 nM 6.33 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-14 IC50 = 860.0 nM 6.07 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Stromelysin-1 IC50 = 5600.0 nM 5.25 Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry 19775099
Interstitial collagenase IC50 = 12000.0 nM 4.92 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 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 Neutrophil collagenase 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