Compound Detail
CHEMBL124623
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL124623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQKNCQBWECCFKI-AABGKKOBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
2.00
ALogP
5
HBA
4
HBD
124.6
PSA (Ų)
0.22
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Cathepsin L from human kidney | 11814800 |
| Interstitial collagenase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Matrix metalloprotease-1 | 11814800 |
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 |
Data from ChEMBL 36 via Core Engine