Compound Detail
CHEMBL178733
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Basic Information
| ChEMBL ID | CHEMBL178733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMYNPQVCVQVODQ-OWOJBTEDSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
283.6
MW (Da)
5.82
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.88
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL4725 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.88 | 4.8367 | 13300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | Ki | = | 1.2 | nM | 8.92 | Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol inc... | 15634023 |
| Hepatitis B virus | EC50 | = | 13300.0 | nM | 4.88 | Antiviral activity against wild type HBV infected in human HepG2 cells assessed ... | 37216809 |
| Hepatitis B virus | EC50 | = | 14400.0 | nM | 4.84 | Antiviral activity against HBV infected in human HepG2.2.15.7 cells assessed as ... | 37216809 |
| Hepatitis B virus | EC50 | = | 16400.0 | nM | 4.79 | Antiviral activity against lamivudine-resistant HBV infected in human HepG2 cell... | 37216809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28576617 | 10.1016/j.bmcl.2017.05.025 | Transient receptor potential cation channel subfamily A member 1 | 7 |
| 37216809 | 10.1016/j.ejmech.2023.115455 | Hepatitis B virus | 3 |
| 15634023 | 10.1021/jm0498194 | Aryl hydrocarbon receptor | 1 |
| 15634023 | 10.1021/jm0498194 | Estrogen receptor | 1 |
| 15634023 | 10.1021/jm0498194 | A549 | 1 |
| 15634023 | 10.1021/jm0498194 | MCF7 | 1 |
| 15634023 | 10.1021/jm0498194 | T47D | 1 |
| - | 10.1007/s00044-009-9236-2 | Aryl hydrocarbon receptor | 1 |
| - | 10.1007/s00044-007-9055-2 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine