Compound Detail
CHEMBL96486
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Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
Basic Information
| ChEMBL ID | CHEMBL96486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBSSMRFDAAAZQM-XUZZJYLKSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.43
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.92 | 7.92 | 12.0 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.03 | 4.03 | 94000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | In vitro inhibitory activity against human thrombin(IIa) | 9371237 |
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | Binding affinity towards thrombin was evaluated | 9871547 |
| Serine protease 1 | Ki | = | 5400.0 | nM | 5.27 | In vitro inhibitory activity against bovine trypsin | 9371237 |
| Coagulation factor X | Ki | = | 94000.0 | nM | 4.03 | In vitro inhibitory activity against Coagulation factor X | 9371237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371237 | 10.1021/jm970493r | Prothrombin | 1 |
| 9371237 | 10.1021/jm970493r | Serine protease 1 | 1 |
| 9371237 | 10.1021/jm970493r | Coagulation factor X | 1 |
| 9871547 | 10.1016/s0960-894x(98)00117-6 | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine