Compound Detail
CHEMBL4113607
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COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C2CC(O)C2)cc2nc(NC(CF)c3cccc(Cl)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL4113607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAZBEQQNMLSDQD-ULUXVQHTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.0
MW (Da)
4.61
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.4 | nM | 8.85 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
Data from ChEMBL 36 via Core Engine