Compound Detail
CHEMBL2036862
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NCc5ccc(CO)c(O)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
Basic Information
| ChEMBL ID | CHEMBL2036862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJIXJZFJDGUBSC-BDYONYQQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
944.1
MW (Da)
5.22
ALogP
13
HBA
6
HBD
238.5
PSA (Ų)
0.10
QED
4
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.96
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.96 | 8.385 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of HCV 1a protease 1a domain | 22471376 |
| Hepatitis C virus | EC50 | = | 1.1 | nM | 8.96 | Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay | 22471376 |
| Hepatitis C virus | EC50 | = | 15.5 | nM | 7.81 | Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay | 22471376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22471376 | 10.1021/jm201278q | Hepatitis C virus | 9 |
| 22471376 | 10.1021/jm201278q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine