Compound Detail
CHEMBL296041
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Basic Information
| ChEMBL ID | CHEMBL296041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPLOHJRHPZEWDO-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
3.07
ALogP
5
HBA
2
HBD
97.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.15 | 8.15 | 7.0 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 7.0 | nM | 8.15 | Inhibition of thrombin in human plasma | 12482415 |
| Prothrombin | Ki | = | 7.0 | nM | 8.15 | Inhibitory potency against human thrombin | 15163182 |
| Prothrombin | Ki | = | 7.1 | nM | 8.15 | Inhibitory constant evaluated against thrombin (Factor IIa) | 14505652 |
| Trypsin | Ki | = | 20000.0 | nM | 4.7 | Inhibition of trypsin in human plasma | 12482415 |
| Serine protease 1 | Ki | = | 20000.0 | nM | 4.7 | Inhibitory constant evaluated against trypsin | 14505652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Serine protease 1 | 2 |
| 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 |
| 15163182 | 10.1021/jm030303e | Prothrombin | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Prothrombin | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine