Compound Detail
CHEMBL364255
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N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL364255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJPYSLNVRNBWAJ-BSRJHKFKSA-N |
2
Targets
6
Activities
2
Assay Types
5
PK Parameters
10
Publications
1
Known Names
Molecular Properties
433.6
MW (Da)
2.53
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.82 | 8.82 | 1.5 | 3 |
| Prothrombin CHEMBL204 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.07 | 6.07 | 860.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13873.6 | ng.hr.mL-1 | Canis lupus familiaris |
| F | 74.0 | % | Canis lupus familiaris |
| F | 39.0 | % | Simiiformes |
| T1/2 | 4.0 | hr | - |
| T1/2 | 13.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.5 | nM | 8.82 | Binding affinity against Thrombin. | 10669559 |
| Prothrombin | Ki | = | 1.5 | nM | 8.82 | Binding affinity towards thrombin was determined | 9464370 |
| Prothrombin | Ki | = | 1.5 | nM | 8.82 | Inhibition of coagulation factor II (thrombin) of human | 15801822 |
| Prothrombin | IC50 | = | 4.0 | nM | 8.4 | Inhibition of thrombin-catalyzed hydrolysis of a standard substrate | 9464370 |
| Serine protease 1 | Ki | = | 860.0 | nM | 6.07 | Binding affinity against Trypsin | 10669559 |
| Serine protease 1 | Ki | = | 860.0 | nM | 6.07 | Binding affinity towards trypsin was determined | 9464370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | ADMET | 3 |
| 9464370 | 10.1021/jm9705014 | Prothrombin | 2 |
| 15801822 | 10.1021/jm049423s | Rattus norvegicus | 2 |
| 15801822 | 10.1021/jm049423s | ADMET | 2 |
| 10669559 | 10.1021/jm990412m | Prothrombin | 1 |
| 10669559 | 10.1021/jm990412m | Serine protease 1 | 1 |
| 9464370 | 10.1021/jm9705014 | Serine protease 1 | 1 |
| 15801822 | 10.1021/jm049423s | Prothrombin | 1 |
| 15801822 | 10.1021/jm049423s | NON-PROTEIN TARGET | 1 |
| 15801822 | 10.1021/jm049423s | Cell line | 1 |
Data from ChEMBL 36 via Core Engine