Compound Detail
CHEMBL251687
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CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL251687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJKJEQWYVVRJOC-AHTKWCMKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.29
ALogP
6
HBA
3
HBD
121.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.43 | 7.43 | 37.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.92 | 5.92 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 37.0 | nM | 7.43 | Inhibitory activity against Matrix metalloprotease-1 | 10212120 |
| Interstitial collagenase | IC50 | = | 37.15 | nM | 7.43 | Inhibition of MMP1 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory activity against Matrix metalloprotease-9 | 10212120 |
| Matrix metalloproteinase-9 | IC50 | = | 1202.26 | nM | 5.92 | 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