Compound Detail
CHEMBL4064672
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COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4064672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJLRUAVQNXTCMO-RDJZCZTQSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
494.9
MW (Da)
2.24
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Core antigen CHEMBL1075091 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 8.52 | 8.4533 | 3.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 878.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 962.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 834.46 | nM | Mus musculus |
| F | 37.0 | % | Mus musculus |
| Fu | 0.057 | - | Homo sapiens |
| Fu | 0.074 | - | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... | 28339215 |
| Core antigen | EC50 | = | 3.0 | nM | 8.52 | Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as redu... | 31689116 |
| Hepatitis B virus | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HBV stably transfected in human HepG2.2.15 cells asse... | 36896968 |
| Hepatitis B virus | EC50 | = | 4.8 | nM | 8.32 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 29381358 |
Literature References
Data from ChEMBL 36 via Core Engine