Compound Detail
CHEMBL279078
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CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL279078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBJBBLBMOOBABD-BEVDRBHNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
2.14
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 0.3 | nM | 9.52 | Activity against Matrix metalloprotease-1 (MMP-1). | 9548812 |
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | Activity against Matrix metalloprotease-2 (MMP-2). | 9548812 |
| Matrix metalloproteinase-9 | IC50 | = | 0.3 | nM | 9.52 | Activity against Matrix metalloprotease-9 (MMP-9). | 9548812 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of TACE (unknown origin) using fluorogenic LAQAVRSSSR peptide as a su... | - |
| Stromelysin-1 | IC50 | = | 0.6 | nM | 9.22 | Activity against Matrix metalloprotease-3 (MMP-3). | 9548812 |
| Matrix metalloproteinase-14 | IC50 | = | 2.08 | nM | 8.68 | Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (de... | 9548812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9548812 | 10.1021/jm970404a | Matrix metalloproteinase-14 | 1 |
| 9548812 | 10.1021/jm970404a | Interstitial collagenase | 1 |
| 9548812 | 10.1021/jm970404a | 72 kDa type IV collagenase | 1 |
| 9548812 | 10.1021/jm970404a | Stromelysin-1 | 1 |
| 9548812 | 10.1021/jm970404a | Matrix metalloproteinase-9 | 1 |
| - | 10.1007/s00044-010-9385-3 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine