Compound Detail
CHEMBL47394
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Basic Information
| ChEMBL ID | CHEMBL47394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGIXYPNBNAOYHW-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
3.24
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin G CHEMBL4071 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Chymase CHEMBL4068 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 9.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin G | IC50 | = | 0.39 | nM | 9.41 | Compound was evaluated for its inhibitory activity against human cathepsin G | 11425539 |
| Chymotrypsin-C | IC50 | = | 0.69 | nM | 9.16 | Compound was evaluated for its inhibitory activity against bovine pancreatic alp... | 11425539 |
| Chymase | IC50 | = | 4.0 | nM | 8.4 | Compound was evaluated for its inhibitory activity against human Serine protease... | 11425539 |
| Serine protease 1 | IC50 | = | 39.0 | nM | 7.41 | Compound was evaluated for its inhibitory activity against bovine pancreatic try... | 11425539 |
| Prothrombin | IC50 | = | 72.0 | nM | 7.14 | Compound was evaluated for its inhibitory activity against human thrombin | 11425539 |
| Neutrophil elastase | IC50 | = | 100.0 | nM | 7.0 | Compound was evaluated for its inhibitory activity against human neutrophil elas... | 11425539 |
| Plasminogen | IC50 | = | 2900.0 | nM | 5.54 | Compound was evaluated for its inhibitory activity against human plasmin | 11425539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Chymase | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Chymotrypsin-C | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Cathepsin G | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Neutrophil elastase | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Prothrombin | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Serine protease 1 | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | Plasminogen | 1 |
| 11425539 | 10.1016/s0960-894x(01)00264-5 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine