Compound Detail
CHEMBL165326
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL165326 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DSBAJYNIVIRLCB-ZRBLBEILSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
0.88
ALogP
8
HBA
5
HBD
188.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 15.0 | nM | 7.82 | Binding affinity to human thrombin | 14761180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761180 | 10.1021/jm030493t | Prothrombin | 1 |
| 14761180 | 10.1021/jm030493t | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine