Compound Detail
CHEMBL543416
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CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
Basic Information
| ChEMBL ID | CHEMBL543416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWPSYMARTMTZTA-UNLWNTODSA-N |
| Parent Compound | CHEMBL1192214 |
| Active Moiety | CHEMBL1192214 |
2
Targets
5
Activities
2
Assay Types
19
PK Parameters
7
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
0.39
ALogP
7
HBA
1
HBD
112.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.96 | 7.12 | 11.0 | 3 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 148.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 64.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 220.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 147.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Clp | 225.0 | - | Rattus norvegicus |
| Clp | 50.0 | - | Canis lupus familiaris |
| Cmax | 320.27 | nM | Rattus norvegicus |
| Cmax | 486.34 | nM | Canis lupus familiaris |
| F | 43.0 | % | Rattus norvegicus |
| F | 120.0 | % | Canis lupus familiaris |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Canis lupus familiaris |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Canis lupus familiaris |
| Vd | 5.0 | L.kg-1 | Rattus norvegicus |
| Vd | 1.9 | 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 | = | 0.014 | nM | 10.85 | The compound was evaluated for its binding affinity towards human neutrophil ela... | 12190311 |
| Neutrophil elastase | IC50 | = | 11.0 | nM | 7.96 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 150.0 | nM | 6.82 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 260.0 | nM | 6.58 | The compound was evaluated for its inhibitory activity against dog neutrophil el... | 12190311 |
| Chymotrypsinogen A | IC50 | = | 540.0 | nM | 6.27 | 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