Compound Detail
CHEMBL338962
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CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL338962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCAVMNHOWDAVHA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
695.6
MW (Da)
7.50
ALogP
7
HBA
2
HBD
149.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin G CHEMBL4071 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Chymase CHEMBL4068 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin G | IC50 | = | 140.0 | nM | 6.85 | Inhibitory activity against human leukocyte cathepsin G (h-CG) | 10091694 |
| Chymotrypsinogen B | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) | 10091694 |
| Chymotrypsin-like elastase family member 2A | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against porcine pancreatic elastase (PPE) | 10091694 |
| Serine protease 1 | IC50 | = | 8200.0 | nM | 5.09 | Inhibitory activity against porcine pancreatic trypsin (TRP) | 10091694 |
| Chymase | IC50 | = | 47000.0 | nM | 4.33 | Inhibitory activity against human chymase (h-chymase) | 10091694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymase | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymotrypsinogen B | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Cathepsin G | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymotrypsin-like elastase family member 2A | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine