Compound Detail
CHEMBL306090
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CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL306090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNCYWVRUUBOHGE-RRFJBIMHSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
0.47
ALogP
5
HBA
5
HBD
127.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.52
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.82 | 7.82 | 15.2 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.3 | nM | 9.52 | Inhibitory potency against Matrix metalloprotease-2 (MMP-2) | 12014967 |
| Interstitial collagenase | Ki | = | 2.0 | nM | 8.7 | Inhibitory potency against Matrix metalloprotease-1 (MMP-1) | 12014967 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 3.8 | nM | 8.42 | Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE) | 12014967 |
| Stromelysin-1 | Ki | = | 15.2 | nM | 7.82 | Inhibitory potency against Matrix metalloprotease-3 (MMP-3) | 12014967 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 141.0 | nM | 6.85 | Inhibition of TACE in human PBMC | 19095454 |
| Tumor necrosis factor | IC50 | = | 269.0 | nM | 6.57 | Inhibitory activity against tumor necrosis factor alpha (TNF-alpha) production i... | 12014967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014967 | 10.1021/jm0110993 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 12014967 | 10.1021/jm0110993 | Tumor necrosis factor | 1 |
| 12014967 | 10.1021/jm0110993 | Interstitial collagenase | 1 |
| 12014967 | 10.1021/jm0110993 | 72 kDa type IV collagenase | 1 |
| 12014967 | 10.1021/jm0110993 | Stromelysin-1 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine