Compound Detail
CHEMBL282581
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CC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL282581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTVKWFNGXGAJBU-NFBCFJMWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
2.42
ALogP
6
HBA
3
HBD
121.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.89 | 5.89 | 1288.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 25.0 | nM | 7.6 | Inhibitory activity against Matrix metalloprotease-1 | 10212120 |
| Interstitial collagenase | IC50 | = | 25.12 | nM | 7.6 | Inhibition of MMP1 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory activity against Matrix metalloprotease-9 | 10212120 |
| Matrix metalloproteinase-9 | IC50 | = | 1288.25 | nM | 5.89 | Inhibition of MMP9 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212120 | 10.1021/jm980475p | Interstitial collagenase | 1 |
| 10212120 | 10.1021/jm980475p | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine