Compound Detail
CHEMBL4096295
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CCOC(=O)C1=C(CN2CC(F)(F)C[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4096295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXFXZBOCQKBHLS-XOBRGWDASA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
601.5
MW (Da)
4.53
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 965.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 999.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 362.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 55.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 41.3 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 85.0 | nM | 7.07 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 29381358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Rattus norvegicus | 5 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Liver | 3 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Hepatitis B virus | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine