Compound Detail
CHEMBL2208369
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CCOC(=O)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C5CC5)cs4)nc4c(C)c(OC)ccc34)CN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2208369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCSAMDAJYKHVKN-PRPPBCAKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
863.0
MW (Da)
3.95
ALogP
13
HBA
3
HBD
212.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.92
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.92 | 8.755 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of HCV subtype 1a NS3/4A protease (Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]... | 23142614 |
| Hepatitis C virus | EC50 | = | 1.2 | nM | 8.92 | Antiviral activity against HCV subtype 1b infected in human hepatoma cells | 23142614 |
| Hepatitis C virus | EC50 | = | 2.6 | nM | 8.59 | Antiviral activity against HCV subtype 1a infected in human hepatoma cells | 23142614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23142614 | 10.1016/j.bmcl.2012.10.075 | Hepatitis C virus | 9 |
| 23142614 | 10.1016/j.bmcl.2012.10.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine