Compound Detail
CHEMBL2403229
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COC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1
Basic Information
| ChEMBL ID | CHEMBL2403229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGJQAERTHNIMRJ-CZUORRHYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
0.98
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 9.4 | 9.225 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 0.4 | nM | 9.4 | Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... | 23845180 |
| Human immunodeficiency virus | IC50 | = | 0.9 | nM | 9.05 | Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... | 23845180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845180 | 10.1021/jm400645w | Human immunodeficiency virus | 4 |
Data from ChEMBL 36 via Core Engine