Compound Detail
CHEMBL4647397
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O=S(=O)(c1cc2c(Nc3ccc(F)c(C(F)F)c3)nn(C3CC3)c2cn1)N1CCC(O)CC1
Basic Information
| ChEMBL ID | CHEMBL4647397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHOSAAXRSNTCNZ-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
3.73
ALogP
7
HBA
2
HBD
100.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 8.66 | 7.77 | 2.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.9 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 2.2 | nM | 8.66 | Antiviral activity against HBV infected in human HepG2.A64 cells containing reve... | 32421339 |
| Hepatitis B virus | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against multidrug-resistant HBV infected in human HepG2.1403F... | 32421339 |
| Hepatitis B virus | EC50 | = | 42.0 | nM | 7.38 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 32421339 |
| Hepatitis B virus | EC50 | = | 71.0 | nM | 7.15 | Antiviral activity against HBV infected in human HepAD38 cells assessed as reduc... | 32421339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32421339 | 10.1021/acs.jmedchem.0c00292 | Hepatitis B virus | 14 |
| 32421339 | 10.1021/acs.jmedchem.0c00292 | Unchecked | 2 |
| 32421339 | 10.1021/acs.jmedchem.0c00292 | HepG2 | 1 |
| 32421339 | 10.1021/acs.jmedchem.0c00292 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine