Compound Detail
CHEMBL372449
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NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21
Basic Information
| ChEMBL ID | CHEMBL372449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOVRRAIKWUSKHH-ZZHFZYNASA-N |
2
Targets
4
Activities
1
Assay Types
16
PK Parameters
10
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
2.72
ALogP
5
HBA
3
HBD
108.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
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 | 9.05 | 0.4 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.6 | 5.345 | 2500.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1144.7 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 13354.88 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 4.1 | mL.min-1.kg-1 | Cercopithecidae |
| CL | 56.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.39 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 57.0 | % | Macaca mulatta |
| F | 22.0 | % | Rattus norvegicus |
| F | 55.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 14.0 | hr | Canis lupus familiaris |
| T1/2 | 8.2 | hr | Cercopithecidae |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 14.0 | hr | Canis lupus familiaris |
| Vd | 0.43 | L.kg-1 | Canis lupus familiaris |
| Vd | 2.2 | L.kg-1 | Cercopithecidae |
| Vd | 5.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.4 | nM | 9.4 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Inhibitory activity against trypsin | 15801822 |
| Unchecked | Ki | = | 8100.0 | nM | 5.09 | Inhibitory activity against coagulation factor X | 15801822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801822 | 10.1021/jm049423s | ADMET | 16 |
| 15801822 | 10.1021/jm049423s | Rattus norvegicus | 4 |
| 15801822 | 10.1021/jm049423s | Unchecked | 3 |
| 15801822 | 10.1021/jm049423s | Prothrombin | 2 |
| 15801822 | 10.1021/jm049423s | NON-PROTEIN TARGET | 2 |
| 15801822 | 10.1021/jm049423s | Cell line | 2 |
| 15801822 | 10.1021/jm049423s | Kallikrein-1 | 1 |
| 15801822 | 10.1021/jm049423s | Plasminogen | 1 |
| 15801822 | 10.1021/jm049423s | Tissue-type plasminogen activator | 1 |
| 15801822 | 10.1021/jm049423s | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine