Compound Detail
CHEMBL94952
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O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL94952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCUODGWOKBGFJV-NYPGBQQYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
3.56
ALogP
8
HBA
3
HBD
123.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.06 | nM | 10.22 | Inhibitory activity against thrombin IIa | 12873514 |
| Tissue-type plasminogen activator | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against Tissue plasminogen activator | 12873514 |
| Serine protease 1 | Ki | = | 110.0 | nM | 6.96 | 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 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine