Compound Detail
CHEMBL281124
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COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
Basic Information
| ChEMBL ID | CHEMBL281124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGRSMPVCBHOYMS-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
569.5
MW (Da)
3.17
ALogP
10
HBA
2
HBD
159.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 8.43 | 8.04 | 3.7 | 2 |
| Mast cell protease 9 CHEMBL2132 | Ki | 7.39 | 7.39 | 40.4 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 7.28 | 7.28 | 52.9 | 1 |
| Chymase CHEMBL3168 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 3.68 | nM | 8.43 | Inhibitory activity against canine skin chymase | 11312927 |
| Chymase | Ki | = | 22.6 | nM | 7.65 | Inhibitory activity evaluated against chymase from human heart. | 11312927 |
| Mast cell protease 9 | Ki | = | 40.4 | nM | 7.39 | Inhibitory activity against mouse peritoneal chymase | 11312927 |
| Chymotrypsinogen A | Ki | = | 52.9 | nM | 7.28 | Inhibitory activity against alpha chymotrypsin from bovine pancreas. | 11312927 |
| Chymase | Ki | = | 103.0 | nM | 6.99 | Inhibitory activity against rat peritoneal chymase | 11312927 |
| Cathepsin G | Ki | = | 720.0 | nM | 6.14 | Inhibitory activity against human cathepsin G | 11312927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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