Compound Detail
CHEMBL48929
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Basic Information
| ChEMBL ID | CHEMBL48929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLEHACLGNXKPPN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
1.39
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.58 | 7.58 | 26.0 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.7 | 4.7 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 26.0 | nM | 7.58 | Binding affinity towards thrombin was evaluated | 9871547 |
| Prothrombin | Ki | = | 26.0 | nM | 7.58 | Compound was evaluated to inhibit the thrombin enzyme | 9873422 |
| Serine protease 1 | Ki | = | 20000.0 | nM | 4.7 | Binding affinity towards trypsin was evaluated | 9871547 |
| Serine protease 1 | Ki | = | 20000.0 | nM | 4.7 | Compound was evaluated to inhibit the trypsin enzyme | 9873422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871547 | 10.1016/s0960-894x(98)00117-6 | Prothrombin | 1 |
| 9871547 | 10.1016/s0960-894x(98)00117-6 | Serine protease 1 | 1 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Prothrombin | 1 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine