Compound Detail
CHEMBL130253
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COC(=O)CCC(=O)NCCCC[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
Basic Information
| ChEMBL ID | CHEMBL130253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRCDPTWUTSGXIE-RVBWGZEVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
706.8
MW (Da)
2.75
ALogP
8
HBA
3
HBD
168.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Pancreatic elastase CHEMBL2096984 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsin-like elastase family member 1 | Ki | = | 0.58 | nM | 9.24 | Binding affinity against human Elastase | 2296031 |
| Pancreatic elastase | Ki | = | 15.0 | nM | 7.82 | Binding affinity for porcine Elastase | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296031 | 10.1021/jm00163a063 | Pancreatic elastase | 1 |
| 2296031 | 10.1021/jm00163a063 | Chymotrypsin-like elastase family member 1 | 1 |
Data from ChEMBL 36 via Core Engine