Compound Detail
CHEMBL190491
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NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2c1ccc[n+]2[O-]
Basic Information
| ChEMBL ID | CHEMBL190491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOJCPVJGVGUPFK-CHQVSRGASA-N |
1
Targets
2
Activities
1
Assay Types
14
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 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.68 | 8.58 | 2.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1429.58 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 6.4 | mL.min-1.kg-1 | Cercopithecidae |
| CL | 9.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 5.0 | % | Macaca mulatta |
| F | 1.0 | % | Rattus norvegicus |
| F | 9.0 | % | Canis lupus familiaris |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
| T1/2 | 6.3 | hr | Cercopithecidae |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
| Vd | 0.52 | L.kg-1 | Canis lupus familiaris |
| Vd | 2.0 | L.kg-1 | Cercopithecidae |
| Vd | 2.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.1 | nM | 8.68 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Prothrombin | Ki | = | 3.3 | nM | 8.48 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801822 | 10.1021/jm049423s | ADMET | 14 |
| 15801822 | 10.1021/jm049423s | Prothrombin | 2 |
| 15801822 | 10.1021/jm049423s | NON-PROTEIN TARGET | 2 |
| 15801822 | 10.1021/jm049423s | Rattus norvegicus | 2 |
| 15801822 | 10.1021/jm049423s | Cell line | 1 |
Data from ChEMBL 36 via Core Engine