Compound Detail
CHEMBL42091
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Basic Information
| ChEMBL ID | CHEMBL42091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWIHUWWJRZNIHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
3.72
ALogP
5
HBA
2
HBD
97.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 24.0 | nM | 7.62 | Inhibition of thrombin in human plasma | 12482415 |
| Trypsin | Ki | = | 100000.0 | nM | 4.0 | Inhibition of trypsin in human plasma | 12482415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Prothrombin | 1 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Trypsin | 1 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine