Compound Detail
CHEMBL338939
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CN1C(=O)C[C@@H](c2cccnc2)[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Basic Information
| ChEMBL ID | CHEMBL338939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUCGTLKDDXAKDW-SWGGERRBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
1.02
ALogP
5
HBA
2
HBD
108.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 60.0 | nM | 7.22 | Inhibition of thrombin-catalyzed hydrolysis of a standard substrate | 9464370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9464370 | 10.1021/jm9705014 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine