Compound Detail
CHEMBL126122
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O
Basic Information
| ChEMBL ID | CHEMBL126122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAFCWIZUCJNALJ-UAGQMJEPSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
0.98
ALogP
5
HBA
4
HBD
124.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.82 | 7.7467 | 15.0 | 3 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.6 | 7.6 | 25.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Cathepsin L from human kidney | 11814800 |
| Procathepsin L | IC50 | = | 15.0 | nM | 7.82 | Inhibition of cathepsin L (unknown origin) | 34313432 |
| Interstitial collagenase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Matrix metalloprotease-1 | 11814800 |
| Interstitial collagenase | IC50 | = | 25.0 | nM | 7.6 | Inhibitory concentration against matrix metalloprotease-1 | 16220969 |
| Procathepsin L | IC50 | = | 25.0 | nM | 7.6 | Inhibitory concentration against cathepsin L | 16220969 |
| Interstitial collagenase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of MMP1 (unknown origin) | 34313432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814800 | 10.1016/s0960-894x(01)00755-7 | Interstitial collagenase | 1 |
| 11814800 | 10.1016/s0960-894x(01)00755-7 | Procathepsin L | 1 |
| 16220969 | 10.1021/jm058225d | Interstitial collagenase | 1 |
| 16220969 | 10.1021/jm058225d | Procathepsin L | 1 |
| 34313432 | 10.1021/acs.jmedchem.1c00683 | Interstitial collagenase | 1 |
| 34313432 | 10.1021/acs.jmedchem.1c00683 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine