Compound Detail
CHEMBL550350
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CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL550350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKTYDWAJILHINP-UHFFFAOYSA-N |
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
4.42
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.72
Ki 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Matrix metalloproteinase-16 CHEMBL2200 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 8.2 | nM | 8.09 | Inhibition of MMP13 | 19606871 |
| Collagenase 3 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of MMP13 | 19606871 |
| 72 kDa type IV collagenase | Ki | = | 25.0 | nM | 7.6 | Inhibition of MMP2 | 19606871 |
| 72 kDa type IV collagenase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of MMP2 | 19606871 |
| Matrix metalloproteinase-9 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of MMP9 | 19606871 |
| Neutrophil collagenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of MMP8 | 19606871 |
| Stromelysin-1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MMP3 | 19606871 |
| Matrix metalloproteinase-14 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human recombinant MMP14 | 19606871 |
| Interstitial collagenase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of MMP1 | 19606871 |
| Matrix metalloproteinase-16 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of human recombinant MMP16 | 19606871 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of TACE | 19606871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19606871 | 10.1021/jm900261f | 72 kDa type IV collagenase | 2 |
| 19606871 | 10.1021/jm900261f | Collagenase 3 | 2 |
| 19606871 | 10.1021/jm900261f | Interstitial collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Stromelysin-1 | 1 |
| 19606871 | 10.1021/jm900261f | Neutrophil collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-9 | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-14 | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-16 | 1 |
| 19606871 | 10.1021/jm900261f | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine