Compound Detail
CHEMBL125181
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Basic Information
| ChEMBL ID | CHEMBL125181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDSVGJAUFNXYRR-WTGUMLROSA-N |
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
1.44
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.31
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.31 | 8.302 | 4.9 | 5 |
| Prothrombin CHEMBL204 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.96 | 4.96 | 11000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.9 | nM | 8.31 | Binding affinity towards thrombin was determined | 9464370 |
| Prothrombin | Ki | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against human thrombin(IIa) | 9371237 |
| Prothrombin | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against thrombin IIa | 12873514 |
| Prothrombin | Ki | = | 5.0 | nM | 8.3 | Binding affinity towards thrombin | 9083470 |
| Prothrombin | Ki | = | 5.0 | nM | 8.3 | In vitro inhibition against human thrombin was determined | - |
| Prothrombin | IC50 | = | 6.0 | nM | 8.22 | Inhibition of thrombin-catalyzed hydrolysis of a standard substrate | 9464370 |
| Serine protease 1 | Ki | = | 11000.0 | nM | 4.96 | In vitro inhibitory activity against bovine trypsin | 9371237 |
| Serine protease 1 | Ki | = | 11000.0 | nM | 4.96 | In vitro inhibition against bovine trypsin was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371237 | 10.1021/jm970493r | No relevant target | 2 |
| 9464370 | 10.1021/jm9705014 | Prothrombin | 2 |
| 9371237 | 10.1021/jm970493r | Prothrombin | 1 |
| 9371237 | 10.1021/jm970493r | Serine protease 1 | 1 |
| 9371237 | 10.1021/jm970493r | Coagulation factor X | 1 |
| 9371237 | 10.1021/jm970493r | ADMET | 1 |
| 12873514 | 10.1016/s0960-894x(03)00506-7 | Prothrombin | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine