Compound Detail
CHEMBL52968
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Basic Information
| ChEMBL ID | CHEMBL52968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKGIOJYQCZGQAW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
0.88
ALogP
5
HBA
2
HBD
96.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.47 | 6.47 | 336.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.97 | 5.97 | 1075.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 336.0 | nM | 6.47 | Inhibitory activity against human thrombin (using Chromozym TH as the substrate) | 10794696 |
| Trypsin | Ki | = | 1075.0 | nM | 5.97 | Inhibitory activity against human trypsin (using Chromozym TH as the substrate) | 10794696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794696 | 10.1021/jm9903693 | Prothrombin | 1 |
| 10794696 | 10.1021/jm9903693 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine