Compound Detail
CHEMBL3645721
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
Basic Information
| ChEMBL ID | CHEMBL3645721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDZDRJQCCJHSJH-LDFRYFKTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
872.2
MW (Da)
3.40
ALogP
9
HBA
4
HBD
186.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Genome polyprotein CHEMBL3638344 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 2.8 | nM | 8.55 | Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4... | - |
| Genome polyprotein | IC50 | = | 2.8 | nM | 8.55 | Protease Assay: The inhibitory activity of certain compounds of Table A against ... | - |
Data from ChEMBL 36 via Core Engine