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Compound Detail

CHEMBL573715

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COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573715
Phase Preclinical
Structure Type MOL
InChI Key YOMXWXIANUYIMH-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.37
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO6S
MW 413.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 9.7 9.2733 0.2 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.1 9.1 0.8 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.46 8.46 3.5 1
Collagenase 3
CHEMBL280
 IC50 8.39 8.39 4.1 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.29 8.29 5.1 1
Stromelysin-1
CHEMBL283
 IC50 7.68 7.68 21.0 1
Matrix metalloproteinase-16
CHEMBL2200
 IC50 7.5 7.5 32.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.48 7.48 33.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 0.2 nM 9.7 Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry 19775099
Matrix metalloproteinase-9 IC50 = 0.8 nM 9.1 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Macrophage metalloelastase IC50 = 0.85 nM 9.07 Inhibition of autoactivated human pro-MMP12 after 1 hr preincubation by fluorime... 19775099
Macrophage metalloelastase IC50 = 0.89 nM 9.05 Inhibition of autoactivated human pro-MMP12 after 30 mins preincubation by fluor... 19775099
72 kDa type IV collagenase IC50 = 3.5 nM 8.46 Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M... 19775099
Collagenase 3 IC50 = 4.1 nM 8.39 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4... 19775099
Neutrophil collagenase IC50 = 5.1 nM 8.29 Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ... 19775099
Stromelysin-1 IC50 = 21.0 nM 7.68 Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry 19775099
Matrix metalloproteinase-16 IC50 = 32.0 nM 7.5 Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori... 19775099
Matrix metalloproteinase-14 IC50 = 33.0 nM 7.48 Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori... 19775099
Interstitial collagenase IC50 = 3500.0 nM 5.46 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 3
19775099 10.1021/jm900335a Unchecked 2
19775099 10.1021/jm900335a Matrix metalloproteinase-9 1
19775099 10.1021/jm900335a 72 kDa type IV collagenase 1
19775099 10.1021/jm900335a Collagenase 3 1
19775099 10.1021/jm900335a Neutrophil collagenase 1
19775099 10.1021/jm900335a Stromelysin-1 1
19775099 10.1021/jm900335a Matrix metalloproteinase-16 1
19775099 10.1021/jm900335a Matrix metalloproteinase-14 1
19775099 10.1021/jm900335a Interstitial collagenase 1
30682248 10.1021/acs.jmedchem.8b01520 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine