Compound Detail
CHEMBL3644895
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL3644895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COBLRIDFIJPBES-DPSVNRJGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
761.8
MW (Da)
2.62
ALogP
9
HBA
3
HBD
188.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL4620 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 4.0 | nM | 8.4 | Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-inc... | - |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-inc... | - |
Data from ChEMBL 36 via Core Engine