Compound Detail
CHEMBL94336
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Basic Information
| ChEMBL ID | CHEMBL94336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGRKMKHJBDYTGS-LRVMPXQBSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
3.86
ALogP
3
HBA
4
HBD
116.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 7.54 | 7.54 | 29.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.89 | 6.89 | 130.0 | 2 |
| Coagulation factor X CHEMBL244 | Ki | 6.7 | 6.0967 | 200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 29.0 | nM | 7.54 | In vitro inhibition of bovine trypsin(Trp). | 10639283 |
| Serine protease 1 | Ki | = | 29.0 | nM | 7.54 | Compound (isomer) was tested in the absence of light for inhibitory activity aga... | 9733479 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | In vitro inhibition of human thrombin(FIIa). | 10639283 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | Compound (isomer) was tested in the absence of light for inhibitory activity aga... | 9733479 |
| Coagulation factor X | Ki | = | 200.0 | nM | 6.7 | In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme sys... | 10639283 |
| Coagulation factor X | Ki | = | 200.0 | nM | 6.7 | Compound (isomer) was tested in the absence of light for inhibitory activity aga... | 9733479 |
| Coagulation factor X | Ki | = | 13000.0 | nM | 4.89 | Inhibition of Factor Xa | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10639283 | 10.1021/jm990456v | Coagulation factor X | 1 |
| 10639283 | 10.1021/jm990456v | Prothrombin | 1 |
| 10639283 | 10.1021/jm990456v | Serine protease 1 | 1 |
| 9733479 | 10.1021/jm980281+ | Coagulation factor X | 1 |
| 9733479 | 10.1021/jm980281+ | Prothrombin | 1 |
| 9733479 | 10.1021/jm980281+ | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine