Compound Detail
CHEMBL204468
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CC(C)(NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1
Basic Information
| ChEMBL ID | CHEMBL204468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKEQRRKYLKTJNF-QGZVFWFLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
0.89
ALogP
6
HBA
6
HBD
170.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.24 | 6.24 | 581.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 581.0 | nM | 6.24 | Inhibition of thrombin by chromogenic assay | 16460939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Rattus norvegicus | 2 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine