Compound Detail
CHEMBL554013
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CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
Basic Information
| ChEMBL ID | CHEMBL554013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCEUESUXJOAMBT-GBEOHXTHSA-N |
| Parent Compound | CHEMBL1195192 |
| Active Moiety | CHEMBL1195192 |
2
Targets
5
Activities
2
Assay Types
19
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.6
MW (Da)
1.01
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Ki 1 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.76 | 8.76 | 1.7 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.43 | 6.9733 | 37.0 | 3 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 482.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 217.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 488.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 417.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Clp | 69.0 | - | Rattus norvegicus |
| Clp | 23.0 | - | Canis lupus familiaris |
| Cmax | 355.39 | nM | Rattus norvegicus |
| Cmax | 325.36 | nM | Canis lupus familiaris |
| F | 45.0 | % | Rattus norvegicus |
| F | 90.0 | % | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
| Tmax | 0.9 | hr | Canis lupus familiaris |
| Vd | 4.9 | L.kg-1 | Rattus norvegicus |
| Vd | 3.5 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 1.73 | nM | 8.76 | The compound was evaluated for its binding affinity towards human neutrophil ela... | 12190311 |
| Neutrophil elastase | IC50 | = | 37.0 | nM | 7.43 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 170.0 | nM | 6.77 | The compound was evaluated for its inhibitory activity against dog neutrophil el... | 12190311 |
| Neutrophil elastase | IC50 | = | 190.0 | nM | 6.72 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Chymotrypsinogen A | IC50 | = | 31000.0 | nM | 4.51 | The compound was evaluated for its inhibitory activity against Chymotrypsinogen ... | 12190311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12190311 | 10.1021/jm020881f | Neutrophil elastase | 11 |
| 12190311 | 10.1021/jm020881f | Rattus norvegicus | 9 |
| 12190311 | 10.1021/jm020881f | Canis familiaris | 8 |
| 12190311 | 10.1021/jm020881f | ADMET | 2 |
| 12190311 | 10.1021/jm020881f | Chymotrypsinogen A | 1 |
| 12190311 | 10.1021/jm020881f | Serine protease 1 | 1 |
| 12190311 | 10.1021/jm020881f | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine