Compound Detail
CHEMBL3770894
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Basic Information
| ChEMBL ID | CHEMBL3770894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRZBJTKIOFNONP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
3.16
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
EC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Core antigen CHEMBL1075091 | IC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.93 | 4.93 | 11870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of LPS induced NF-kappa-B transcriptional activity in mouse RAW264.7 ... | 26976506 |
| Core antigen | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from... | 38636128 |
| Hepatitis B virus | EC50 | = | 11870.0 | nM | 4.93 | Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc... | 38636128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26976506 | 10.1016/j.bmc.2016.03.012 | Unchecked | 2 |
| 38636128 | 10.1016/j.ejmech.2024.116402 | Hepatitis B virus | 2 |
| 38636128 | 10.1016/j.ejmech.2024.116402 | Core antigen | 1 |
| 38636128 | 10.1016/j.ejmech.2024.116402 | HepG2 | 1 |
| 38636128 | 10.1016/j.ejmech.2024.116402 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine