Compound Detail
CHEMBL24734
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Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL24734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUNGDKUJSAHDEV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
594.0
MW (Da)
3.39
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | Ki | 8.58 | 8.065 | 2.6 | 2 |
| Chymotrypsin-C CHEMBL2386 | Ki | 6.34 | 6.34 | 458.0 | 1 |
| Mast cell protease 9 CHEMBL2132 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
| Chymase CHEMBL3168 | Ki | 5.37 | 5.37 | 4240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7330.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5720.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 12100.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18500.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 2.283 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.25 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2558.84 | nM | Rattus norvegicus |
| Cmax | 12322.82 | nM | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 0.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | Ki | = | 2.62 | nM | 8.58 | In vitro inhibitory activity was determined against human heart chymase | 11312928 |
| Chymase | Ki | = | 28.0 | nM | 7.55 | Inhibitory activity against canine skin chymase | 11312928 |
| Chymotrypsin-C | Ki | = | 458.0 | nM | 6.34 | In vitro inhibitory activity was determined against bovine pancreas chymotrypsin | 11312928 |
| Mast cell protease 9 | Ki | = | 1260.0 | nM | 5.9 | Inhibitory activity against mouse peritoneal chymase | 11312928 |
| Cathepsin G | Ki | = | 1390.0 | nM | 5.86 | Inhibitory activity against human cathepsin G | 11312928 |
| Chymase | Ki | = | 4240.0 | nM | 5.37 | Inhibitory activity against rat peritoneal chymase | 11312928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312928 | 10.1021/jm000497n | Rattus norvegicus | 8 |
| 11312928 | 10.1021/jm000497n | Canis familiaris | 8 |
| 11312928 | 10.1021/jm000497n | Chymase | 3 |
| 11312928 | 10.1021/jm000497n | Chymotrypsin-C | 1 |
| 11312928 | 10.1021/jm000497n | Unchecked | 1 |
| 11312928 | 10.1021/jm000497n | Mast cell protease 9 | 1 |
| 11312928 | 10.1021/jm000497n | Cathepsin G | 1 |
| 11312928 | 10.1021/jm000497n | Neutrophil elastase | 1 |
| 11312928 | 10.1021/jm000497n | Prothrombin | 1 |
| 11312928 | 10.1021/jm000497n | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine