Compound Detail
CHEMBL222649
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CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL222649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUMYYTORLYHUFW-ZUDLOMHPSA-N |
17
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.55
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 25 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL4098 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 9.0 | 8.88 | 1.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Cathepsin S CHEMBL1075217 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Cathepsin L CHEMBL4295862 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 8.52 | 8.3033 | 3.0 | 3 |
| Cathepsin B CHEMBL4072 | IC50 | 8.52 | 6.58 | 3.0 | 3 |
| Cathepsin K CHEMBL268 | IC50 | 8.4 | 8.305 | 4.0 | 2 |
| Procathepsin L CHEMBL2305 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Procathepsin L CHEMBL5291 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Cathepsin K CHEMBL1075277 | IC50 | 6.41 | 6.41 | 388.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 6.13 | 6.13 | 735.0 | 1 |
| Cathepsin B CHEMBL5187 | IC50 | 5.89 | 5.89 | 1277.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.0 | 4.8 | 10000.0 | 2 |
| Myeloblastin CHEMBL5384 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
| Neutrophil elastase CHEMBL5156 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
| Cathepsin G CHEMBL5622 | IC50 | 4.4 | 4.4 | 39800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine