Compound Detail
CHEMBL4294968
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4294968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBXLMOYQNDMHQT-QGZVFWFLSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.39
ALogP
6
HBA
1
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.12
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.12 | 6.2133 | 75.8 | 3 |
| Hepatitis B virus CHEMBL613497 | IC50 | 5.5 | 5.5 | 3150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.77 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 75.8 | nM | 7.12 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | EC50 | = | 928.4 | nM | 6.03 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | IC50 | = | 3150.0 | nM | 5.5 | Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... | 30286292 |
| Hepatitis B virus | EC50 | = | 3271.0 | nM | 5.49 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30286292 | 10.1021/acs.jmedchem.8b01245 | Hepatitis B virus | 4 |
| 35700597 | 10.1016/j.ejmech.2022.114518 | Hepatitis B virus | 3 |
| 30286292 | 10.1021/acs.jmedchem.8b01245 | ADMET | 2 |
| 30286292 | 10.1021/acs.jmedchem.8b01245 | No relevant target | 1 |
| 30286292 | 10.1021/acs.jmedchem.8b01245 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine