Compound Detail
CHEMBL3326826
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL3326826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGCPGLRWAMIHKS-NOOGATTPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
4.98
ALogP
10
HBA
2
HBD
160.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.38
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.38 | 6.38 | 412.5 | 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 | = | 1.3 | nM | 8.89 | Inhibition of full length Hepatitis C virus genotype 1b Con1 NS3/4A by FRET assa... | 25155387 |
| Hepatitis C virus | EC50 | = | 412.5 | nM | 6.38 | 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