Compound Detail
CHEMBL3979944
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COc1cc(C(=O)N2CC(C)OC[C@@H]2CC(=O)O)cc2nc(NC(CF)c3cccc(Cl)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL3979944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYBIGNPKCOQSV-KZGIRGLMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.9
MW (Da)
4.32
ALogP
7
HBA
2
HBD
114.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 4.4 | nM | 8.36 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 4.4 | nM | 8.36 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
Data from ChEMBL 36 via Core Engine