Compound Detail
CHEMBL3645729
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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]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL3645729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOYIQGBTNJFCIL-ZPWJQIKTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
830.1
MW (Da)
3.63
ALogP
8
HBA
4
HBD
177.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3638344 | IC50 | 9.1 | 9.075 | 0.8 | 2 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 0.8 | nM | 9.1 | Protease Assay: The inhibitory activity of certain compounds of Table A against ... | - |
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 0.9 | nM | 9.05 | Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4... | - |
| Genome polyprotein | IC50 | = | 0.9 | nM | 9.05 | Protease Assay: The inhibitory activity of certain compounds of Table A against ... | - |
Data from ChEMBL 36 via Core Engine