Compound Detail
CHEMBL4567962
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COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4567962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQANXCMSNITJNJ-RDJZCZTQSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
6
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 | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Core antigen CHEMBL1075091 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 408.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 527.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 19985.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 48.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 40.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 513.2 | nM | Mus musculus |
| F | 43.1 | % | Mus musculus |
| Fu | 0.031 | - | Homo sapiens |
| Fu | 0.04 | - | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Core antigen | EC50 | = | 10.0 | nM | 8.0 | Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as redu... | 31689116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31689116 | 10.1021/acs.jmedchem.9b01421 | ADMET | 16 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Unchecked | 10 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | No relevant target | 6 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Hepatitis B virus | 4 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Core antigen | 1 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine