Compound Detail
CHEMBL34085
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CNC(=O)[C@@H]1CCCNCCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL34085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEXHODHUQXSZDN-AABGKKOBSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
0.91
ALogP
6
HBA
5
HBD
128.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.68 | 7.68 | 21.0 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 6.58 | 6.58 | 265.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 6.3 | 6.3 | 496.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 4.0 | nM | 8.4 | Inhibition of Matrix metalloprotease-8 (MMP-8) | 10360755 |
| Neutrophil collagenase | Ki | = | 4.0 | nM | 8.4 | Inhibition of MMP-8 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | Ki | = | 21.0 | nM | 7.68 | Inhibition of Matrix metalloprotease-9 (MMP-9) | 10360755 |
| Matrix metalloproteinase-9 | Ki | = | 21.0 | nM | 7.68 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| Stromelysin-1 | Ki | = | 265.0 | nM | 6.58 | Inhibition of Matrix metalloprotease-3 (MMP-3) | 10360755 |
| Stromelysin-1 | Ki | = | 265.0 | nM | 6.58 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Interstitial collagenase | Ki | = | 496.0 | nM | 6.3 | Inhibition of Matrix metalloprotease-1 (MMP-1) | 10360755 |
| Interstitial collagenase | Ki | = | 496.0 | nM | 6.3 | Inhibition of MMP-1 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10360755 | 10.1016/s0960-894x(99)00215-2 | Interstitial collagenase | 1 |
| 10360755 | 10.1016/s0960-894x(99)00215-2 | Stromelysin-1 | 1 |
| 10360755 | 10.1016/s0960-894x(99)00215-2 | Neutrophil collagenase | 1 |
| 10360755 | 10.1016/s0960-894x(99)00215-2 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Neutrophil collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine