Compound Detail
CHEMBL289593
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)ccnc2c1
Basic Information
| ChEMBL ID | CHEMBL289593 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NKBBQMKXBXDZTM-RHBYLHKYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
3.96
ALogP
8
HBA
3
HBD
156.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.92
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibitory concentration against hepatitis C virus NS3 protease | 15027850 |
| Hepatitis C virus | EC50 | = | 1200.0 | nM | 5.92 | Inhibition of hepatitis C virus in a cell based HCV replicon assay. | 15027850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027850 | 10.1021/jm0342414 | Unchecked | 1 |
| 15027850 | 10.1021/jm0342414 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine