Compound Detail
CHEMBL3120769
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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)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1C
Basic Information
| ChEMBL ID | CHEMBL3120769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAGBOXZIRIFLDY-IVLLHFFOSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
798.0
MW (Da)
4.58
ALogP
11
HBA
3
HBD
191.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.4 | 7.8733 | 0.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.4 | nM | 9.4 | Antiviral activity against Hepatitis C virus genotype 1b isolate Con1 harboring ... | 23506530 |
| Hepatitis C virus | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against Hepatitis C virus genotype 1a isolate H77 harboring N... | 23506530 |
| Hepatitis C virus | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against Hepatitis C virus genotype 1b isolate Con1 harboring ... | 23506530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23506530 | 10.1021/jm400121t | Hepatitis C virus | 3 |
| 23506530 | 10.1021/jm400121t | Caco-2 | 1 |
| 23506530 | 10.1021/jm400121t | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine