Compound Detail
CHEMBL542949
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CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
Basic Information
| ChEMBL ID | CHEMBL542949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBNLFTKHQUYTHL-UANXYBPYSA-N |
| Parent Compound | CHEMBL1191801 |
| Active Moiety | CHEMBL1191801 |
2
Targets
6
Activities
2
Assay Types
20
PK Parameters
8
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
0.93
ALogP
7
HBA
0
HBD
104.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.8 | 9.8 | 0.2 | 2 |
| Neutrophil elastase CHEMBL248 | IC50 | 8.0 | 7.0033 | 10.0 | 3 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 392.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 93.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 286.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 308.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Clp | 85.0 | - | Rattus norvegicus |
| Clp | 39.0 | - | Canis lupus familiaris |
| Cmax | 346.27 | nM | Rattus norvegicus |
| Cmax | 325.07 | nM | Canis lupus familiaris |
| F | 24.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Canis lupus familiaris |
| Vd | 2.6 | L.kg-1 | Rattus norvegicus |
| Vd | 3.4 | 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 | = | 0.16 | nM | 9.8 | The compound was evaluated for its binding affinity towards human neutrophil ela... | 12190311 |
| Neutrophil elastase | Ki | = | 0.16 | nM | 9.8 | Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pr... | 26358162 |
| Neutrophil elastase | IC50 | = | 10.0 | nM | 8.0 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 250.0 | nM | 6.6 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 390.0 | nM | 6.41 | The compound was evaluated for its inhibitory activity against dog neutrophil el... | 12190311 |
| Chymotrypsinogen A | IC50 | = | 3000.0 | nM | 5.52 | 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 | 9 |
| 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 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine