Compound Detail
CHEMBL254647
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COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL254647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYNHARKRZSKBAU-ZBAATNBSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.66
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 21500.0 | nM | 4.67 | Inhibition of human thrombin | 17883259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17883259 | 10.1021/np070260v | Helicobacter pylori | 1 |
| 17883259 | 10.1021/np070260v | Prothrombin | 1 |
| 17883259 | 10.1021/np070260v | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine