Compound Detail
CHEMBL4114319
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COc1cc(C(=O)N2CC3(CC3)NC(=O)C2C)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL4114319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFUKEOZULNERKN-PQJIZZRHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.9
MW (Da)
4.11
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 0.38 | nM | 9.42 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 0.38 | nM | 9.42 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
Data from ChEMBL 36 via Core Engine