Compound Detail
CHEMBL211973
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N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL211973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEWOKJCHBKCJBO-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.25
ALogP
5
HBA
6
HBD
157.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin K-dependent protein C CHEMBL4444 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin K-dependent protein C | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human aPC | 16913694 |
| Prothrombin | IC50 | = | 1250.0 | nM | 5.9 | 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