Compound Detail
CHEMBL447457
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COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL447457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDMVPLLJTZTQL-LAABSITASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
5.86
ALogP
7
HBA
5
HBD
172.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-3 CHEMBL2867 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 7.8 | 7.8 | 15.7 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.45 | 7.45 | 35.6 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 7.41 | 7.41 | 38.9 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-3 | Ki | = | 0.23 | nM | 9.64 | Inhibition of MMP11 | 18790648 |
| Collagenase 3 | Ki | = | 15.7 | nM | 7.8 | Inhibition of MMP13 | 18790648 |
| 72 kDa type IV collagenase | Ki | = | 30.0 | nM | 7.52 | Inhibition of MMP2 | 18790648 |
| Matrix metalloproteinase-9 | Ki | = | 35.6 | nM | 7.45 | Inhibition of MMP9 | 18790648 |
| Neutrophil collagenase | Ki | = | 38.9 | nM | 7.41 | Inhibition of MMP8 | 18790648 |
| Matrix metalloproteinase-14 | Ki | = | 160.0 | nM | 6.8 | Inhibition of MMP14 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine