Compound Detail
CHEMBL43463
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O=C(NCc1ccccc1)N1CCN(C(=O)O[C@H]2CCC[C@@H](OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL43463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYWNCNJGCKTVTQ-RNPORBBMSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
4.41
ALogP
6
HBA
2
HBD
123.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 4.85 | 4.85 | 14000.0 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.36 | 4.36 | 44000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 14000.0 | nM | 4.85 | Inhibitory potency against thrombin | 11055355 |
| Prothrombin | Ki | = | 14000.0 | nM | 4.85 | Compound was evaluated for its inhibitory potency against thrombin | 11055356 |
| Serine protease 1 | Ki | = | 44000.0 | nM | 4.36 | Inhibitory potency against trypsin | 11055355 |
| Serine protease 1 | Ki | = | 44000.0 | nM | 4.36 | Compound was evaluated for its inhibitory potency against trypsin | 11055356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Tryptase beta-1 | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Serine protease 1 | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Prothrombin | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Plasminogen | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Tryptase | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Serine protease 1 | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Prothrombin | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine