Compound Detail
CHEMBL426806
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NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cc[n+]([O-])cc21
Basic Information
| ChEMBL ID | CHEMBL426806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYRCNSKDECPKDK-ZZHFZYNASA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
1.96
ALogP
5
HBA
3
HBD
122.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.01 | 8.22 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 138.03 | ng.hr.mL-1 | Canis lupus familiaris |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.98 | nM | 9.01 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Prothrombin | Ki | = | 37.0 | nM | 7.43 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801822 | 10.1021/jm049423s | Prothrombin | 2 |
| 15801822 | 10.1021/jm049423s | Rattus norvegicus | 2 |
| 15801822 | 10.1021/jm049423s | ADMET | 2 |
| 15801822 | 10.1021/jm049423s | NON-PROTEIN TARGET | 1 |
| 15801822 | 10.1021/jm049423s | Cell line | 1 |
Data from ChEMBL 36 via Core Engine