Compound Detail
CHEMBL5205063
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CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5205063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPSMXPGSVWPWCG-AQNXPRMDSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
476.7
MW (Da)
4.19
ALogP
6
HBA
3
HBD
95.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP-13 (unknown origin) | 35969157 |
| Interstitial collagenase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP-1 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| 72 kDa type IV collagenase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Matrilysin | IC50 | = | 6.0 | nM | 8.22 | Inhibition of MMP-7 (unknown origin) | 35969157 |
| Neutrophil collagenase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MMP-8 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of MMP-3 (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 | Neutrophil collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine