Compound Detail
CHEMBL250266
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COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL250266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSMABJUGSNPHMN-BHYWQNONSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.11
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 7.64 | 7.64 | 23.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 5.64 | 5.64 | 2300.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.52 | 4.52 | 30400.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.47 | 4.47 | 34200.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.17 | 4.17 | 66900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of MMP3 | 18029177 |
| Stromelysin-1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of MMP3 | 18790648 |
| Collagenase 3 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of MMP13 | 18029177 |
| Collagenase 3 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of MMP13 | 18790648 |
| Matrix metalloproteinase-9 | IC50 | = | 30400.0 | nM | 4.52 | Inhibition of MMP9 | 18029177 |
| Matrix metalloproteinase-9 | IC50 | = | 30400.0 | nM | 4.52 | Inhibition of MMP9 | 18790648 |
| 72 kDa type IV collagenase | IC50 | = | 34200.0 | nM | 4.47 | Inhibition of MMP2 | 18029177 |
| 72 kDa type IV collagenase | IC50 | = | 34200.0 | nM | 4.47 | Inhibition of MMP2 | 18790648 |
| Matrix metalloproteinase-14 | IC50 | = | 66900.0 | nM | 4.17 | Inhibition of MMP14 | 18029177 |
| Matrix metalloproteinase-14 | IC50 | = | 66900.0 | nM | 4.17 | Inhibition of MMP14 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Stromelysin-1 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | 72 kDa type IV collagenase | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Interstitial collagenase | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Matrix metalloproteinase-9 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Collagenase 3 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine