Compound Detail
CHEMBL4173963
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Basic Information
| ChEMBL ID | CHEMBL4173963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAHLQLRLLHSCPU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.90
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.68
IC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HBV genotype D CHEMBL612769 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HBV genotype D | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against HBV genotype D infected in human HepG2.2.15 cells ass... | 29906396 |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 230.0 | nM | 6.64 | Antagonist activity at 5-HT2B (unknown origin) | 29906396 |
| Hepatitis B virus | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against Hepatitis B virus infected in human HepG2.117 cells a... | 29906396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29906396 | 10.1021/acs.jmedchem.8b00654 | ADMET | 2 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | Hepatitis B virus | 1 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | HBV genotype D | 1 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | No relevant target | 1 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | HepG2 | 1 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | 5-hydroxytryptamine receptor 2B | 1 |
| 29906396 | 10.1021/acs.jmedchem.8b00654 | Core antigen | 1 |
Data from ChEMBL 36 via Core Engine