Compound Detail
CHEMBL2368616
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CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21.Cl
Basic Information
| ChEMBL ID | CHEMBL2368616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFCZUKYPBPXODT-OFTZGUNKSA-N |
| Parent Compound | CHEMBL2367812 |
| Active Moiety | CHEMBL2367812 |
2
Targets
6
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
1.07
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Ki 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.66 | 6.9875 | 22.0 | 4 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 424.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 263.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 405.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 430.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Clp | 79.0 | - | Rattus norvegicus |
| Clp | 28.0 | - | Canis lupus familiaris |
| Cmax | 583.59 | nM | Rattus norvegicus |
| Cmax | 382.35 | nM | Canis lupus familiaris |
| F | 60.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
| Tmax | 0.05 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.7 | hr | Canis lupus familiaris |
| Vd | 7.5 | 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 | = | 0.31 | nM | 9.51 | The compound was evaluated for its binding affinity towards human neutrophil ela... | 12190311 |
| Neutrophil elastase | IC50 | = | 22.0 | nM | 7.66 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Neutrophil elastase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pr... | 26358162 |
| Neutrophil elastase | IC50 | = | 350.0 | nM | 6.46 | The compound was evaluated for its inhibitory activity against dog neutrophil el... | 12190311 |
| Neutrophil elastase | IC50 | = | 670.0 | nM | 6.17 | The compound was evaluated for its inhibitory activity against human neutrophil ... | 12190311 |
| Chymotrypsinogen A | IC50 | = | 4200.0 | nM | 5.38 | 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 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
| 12190311 | 10.1021/jm020881f | Cathepsin G | 1 |
| 12190311 | 10.1021/jm020881f | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine