Compound Detail
CHEMBL3326538
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COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N34)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL3326538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCCKYOXTHKQKBS-LNQPZGNMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
4.01
ALogP
8
HBA
2
HBD
147.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.73
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.73 | 5.73 | 1860.0 | 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 | = | 45.0 | nM | 7.35 | Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assa... | 25155387 |
| Hepatitis C virus | EC50 | = | 1860.0 | nM | 5.73 | Antiviral activity against Hepatitis C virus genotype 1b Con1 infected in human ... | 25155387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25155387 | 10.1016/j.bmcl.2014.08.002 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 25155387 | 10.1016/j.bmcl.2014.08.002 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine