Compound Detail
CHEMBL191441
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NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc21
Basic Information
| ChEMBL ID | CHEMBL191441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOISFXBHQMBJET-CHQVSRGASA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
3.37
ALogP
5
HBA
3
HBD
108.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.38 | 9.67 | 0.0 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3579.87 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 869.4 | ng.hr.mL-1 | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 3.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.042 | nM | 10.38 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Prothrombin | Ki | = | 1.1 | nM | 8.96 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Serine protease 1 | Ki | = | 300.0 | nM | 6.52 | Inhibitory activity against serine protease trypsin | 15801822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801822 | 10.1021/jm049423s | Rattus norvegicus | 4 |
| 15801822 | 10.1021/jm049423s | ADMET | 4 |
| 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 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine