Compound Detail
CHEMBL417537
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CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL417537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDJHCLNLKWGZCM-IAOVAPTHSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
1.27
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.89
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 8.71 | 8.71 | 1.9 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 0.13 | nM | 9.89 | Inhibition of MMP-9 (Matrix metalloprotease-9) | 9599225 |
| Interstitial collagenase | Ki | = | 0.87 | nM | 9.06 | Inhibition of MMP-1 (Matrix metalloprotease-1) | 9599225 |
| Stromelysin-1 | Ki | = | 1.93 | nM | 8.71 | Inhibition of MMP-3 (Matrix metalloprotease-3) | 9599225 |
| Stromelysin-1 | Ki | = | 1.93 | nM | 8.71 | Inhibition of human MMP-3. | 11472217 |
| Homo sapiens | IC50 | = | 1800.0 | nM | 5.75 | In vitro inhibition for TNF-alpha production from LPS-stimulated human whole blo... | 9599225 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of LPS-stimulated TNF-alpha release in human whole blood | 11472217 |
| Bos taurus | IC50 | = | 3000.0 | nM | 5.52 | In vitro ability to inhibit cartilage breakdown by using 1L-1beta stimulated bov... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599225 | 10.1021/jm970849z | Interstitial collagenase | 1 |
| 9599225 | 10.1021/jm970849z | Stromelysin-1 | 1 |
| 9599225 | 10.1021/jm970849z | Matrix metalloproteinase-9 | 1 |
| 9599225 | 10.1021/jm970849z | Homo sapiens | 1 |
| 11472217 | 10.1021/jm010127e | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11472217 | 10.1021/jm010127e | Interstitial collagenase | 1 |
| 11472217 | 10.1021/jm010127e | Stromelysin-1 | 1 |
| 11472217 | 10.1021/jm010127e | Matrix metalloproteinase-9 | 1 |
| - | 10.1016/S0960-894X(01)80782-4 | Bos taurus | 1 |
Data from ChEMBL 36 via Core Engine