Compound Detail
CHEMBL84229
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CN(C1CCC=CCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
Basic Information
| ChEMBL ID | CHEMBL84229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPGSQSKCBIXCMW-UNMCSNQZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.41
ALogP
5
HBA
3
HBD
123.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.8 | nM | 9.1 | In vitro inhibition of human thrombin. | 12036353 |
| Serine protease 1 | Ki | = | 1100.0 | nM | 5.96 | 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