Compound Detail
CHEMBL448732
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CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccncc2C1
Basic Information
| ChEMBL ID | CHEMBL448732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJMYARLVRTXNSZ-CGHJUBPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
0.33
ALogP
6
HBA
6
HBD
170.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin K-dependent protein C CHEMBL4444 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin K-dependent protein C | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human aPC | 16913694 |
| Prothrombin | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human thrombin activity | 16913694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913694 | 10.1021/jm0606950 | Prothrombin | 1 |
| 16913694 | 10.1021/jm0606950 | Vitamin K-dependent protein C | 1 |
Data from ChEMBL 36 via Core Engine