Compound Detail
CHEMBL5185557
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Basic Information
| ChEMBL ID | CHEMBL5185557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNTBEUXXGSASFO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
3.59
ALogP
8
HBA
1
HBD
109.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 9.3 | 8.3467 | 0.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1138.83 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2910.0 | nM | Mus musculus |
| T1/2 | 0.72 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 0.5 | nM | 9.3 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | IC50 | = | 94.9 | nM | 7.02 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35700597 | 10.1016/j.ejmech.2022.114518 | ADMET | 5 |
| 35700597 | 10.1016/j.ejmech.2022.114518 | Hepatitis B virus | 3 |
| 35700597 | 10.1016/j.ejmech.2022.114518 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine