Compound Detail
CHEMBL2062141
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CNC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)[C@H]1CC[C@H](N)CC1
Basic Information
| ChEMBL ID | CHEMBL2062141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISJCFAFNSYZJRO-XKRYSZRTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
0.13
ALogP
6
HBA
4
HBD
133.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.05 | 10.05 | 0.1 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.09 | nM | 10.05 | Binding affinity towards thrombin | 9083470 |
| Prothrombin | Ki | = | 0.09 | nM | 10.05 | In vitro inhibition against human thrombin was determined | - |
| Prothrombin | Ki | = | 0.09 | nM | 10.05 | Binding affinity towards thrombin was determined | 9464370 |
| Serine protease 1 | Ki | = | 1150.0 | nM | 5.94 | In vitro inhibition against bovine trypsin was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083470 | 10.1021/jm960762y | Prothrombin | 1 |
| - | 10.1016/S0960-894X(96)00583-5 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(96)00583-5 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(96)00583-5 | ADMET | 1 |
| - | 10.1016/S0960-894X(96)00583-5 | Rattus norvegicus | 1 |
| 9464370 | 10.1021/jm9705014 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine