Compound Detail
CHEMBL94413
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O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL94413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKJSQHIVLJMGND-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
3.79
ALogP
8
HBA
3
HBD
123.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.63 | nM | 9.2 | Inhibitory activity against thrombin IIa | 12873514 |
| Serine protease 1 | Ki | = | 4000.0 | nM | 5.4 | Inhibitory activity against human trypsin | 12873514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Prothrombin | 1 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Homo sapiens | 1 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Serine protease 1 | 1 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Thrombin & trypsin | 1 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine