Compound Detail
CHEMBL5177819
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CC(C)ON([C@@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5177819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKVXJRTWUNPBJP-VWLOTQADSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.87
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.41 | nM | 9.39 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Matrilysin | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MMP-7 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine