Compound Detail
CHEMBL543817
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Cl.Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N
Basic Information
| ChEMBL ID | CHEMBL543817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWLPNUXEEGOECJ-URBRKQAFSA-N |
| Parent Compound | CHEMBL207128 |
| Active Moiety | CHEMBL207128 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
0.71
ALogP
6
HBA
5
HBD
153.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibitory activity against thrombin | 12781189 |
| Serine protease 1 | IC50 | = | 306.0 | nM | 6.51 | In vitro inhibitory activity against trypsin | 12781189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12781189 | 10.1016/s0960-894x(03)00347-0 | Prothrombin | 1 |
| 12781189 | 10.1016/s0960-894x(03)00347-0 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine