Compound Detail
CHEMBL93315
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O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
Basic Information
| ChEMBL ID | CHEMBL93315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKEXKWQUJJJULZ-GBXCKJPGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
2.30
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.4 | nM | 9.4 | Inhibitory activity against thrombin IIa | 12873514 |
| Prothrombin | Ki | = | 0.4 | nM | 9.4 | Inhibition of thrombin | 21381769 |
| Serine protease 1 | Ki | = | 5000.0 | nM | 5.3 | Inhibitory activity against human trypsin | 12873514 |
| Tissue-type plasminogen activator | Ki | = | 8900.0 | nM | 5.05 | Inhibitory activity against Tissue plasminogen activator | 12873514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381769 | 10.1021/jm1012374 | Unchecked | 2 |
| 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 | Tissue-type plasminogen activator | 1 |
| 21381769 | 10.1021/jm1012374 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine