Compound Detail
CHEMBL26285
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COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
Basic Information
| ChEMBL ID | CHEMBL26285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBVRJKUPBUZDDJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
3.04
ALogP
11
HBA
2
HBD
168.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 8.95 | 8.63 | 1.1 | 2 |
| Mast cell protease 9 CHEMBL2132 | Ki | 7.19 | 7.19 | 63.9 | 1 |
| Chymase CHEMBL3168 | Ki | 7.06 | 7.06 | 86.6 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 6.42 | 6.42 | 379.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 6.03 | 6.03 | 943.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 107600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20800.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.1683 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 680.89 | nM | Rattus norvegicus |
| T1/2 | 35.7 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
| Vd | 0.469 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 1.12 | nM | 8.95 | Inhibitory activity against canine skin chymase | 11312927 |
| Chymase | Ki | = | 4.85 | nM | 8.31 | Inhibitory activity evaluated against chymase from human heart. | 11312927 |
| Mast cell protease 9 | Ki | = | 63.9 | nM | 7.19 | Inhibitory activity against mouse peritoneal chymase | 11312927 |
| Chymase | Ki | = | 86.6 | nM | 7.06 | Inhibitory activity against rat peritoneal chymase | 11312927 |
| Cathepsin G | Ki | = | 379.0 | nM | 6.42 | Inhibitory activity against human cathepsin G | 11312927 |
| Chymotrypsinogen A | Ki | = | 943.0 | nM | 6.03 | Inhibitory activity against alpha chymotrypsin from bovine pancreas. | 11312927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312927 | 10.1021/jm000496v | Rattus norvegicus | 8 |
| 11312927 | 10.1021/jm000496v | Chymase | 3 |
| 11312927 | 10.1021/jm000496v | Chymotrypsinogen A | 1 |
| 11312927 | 10.1021/jm000496v | Cathepsin G | 1 |
| 11312927 | 10.1021/jm000496v | Neutrophil elastase | 1 |
| 11312927 | 10.1021/jm000496v | Prothrombin | 1 |
| 11312927 | 10.1021/jm000496v | Angiotensin-converting enzyme | 1 |
| 11312927 | 10.1021/jm000496v | Mast cell protease 9 | 1 |
Data from ChEMBL 36 via Core Engine