Compound Detail
CHEMBL5091507
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C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N(C)O[C@@H](CO)C3
Basic Information
| ChEMBL ID | CHEMBL5091507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORJNUVVURQBJAG-ZYHUDNBSSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
2.40
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Core antigen CHEMBL1075091 | EC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 58.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Core antigen | EC50 | = | 2.7 | nM | 8.57 | Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed... | 34492302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34492302 | 10.1016/j.bmcl.2021.128353 | ADMET | 7 |
| 34492302 | 10.1016/j.bmcl.2021.128353 | Core antigen | 1 |
| 34492302 | 10.1016/j.bmcl.2021.128353 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine