Compound Detail
CHEMBL79442
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CN1CCC(N[C@@H](CC(=O)O)C(=O)N2CCCC[C@H]2CCOC2CCN(C(=N)N)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL79442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUSWDCWFEGMYML-ICSRJNTNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
0.66
ALogP
6
HBA
4
HBD
135.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 90.0 | nM | 7.05 | In vitro inhibition of human thrombin. | 12036353 |
| Serine protease 1 | Ki | = | 4800.0 | nM | 5.32 | In vitro inhibition of human trypsin. | 12036353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036353 | 10.1021/jm011133d | Prothrombin | 1 |
| 12036353 | 10.1021/jm011133d | Serine protease 1 | 1 |
| 12036353 | 10.1021/jm011133d | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine