Compound Detail
CHEMBL247735
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COc1cc2c(cc1OC)[C@@H](C#N)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL247735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSIDVTRGWQGSQZ-AJAKECSLSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.27
ALogP
8
HBA
0
HBD
96.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.98
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1050.0 | nM | 5.98 | Antiviral activity against HIV1 in C8166 cells assessed as inhibition of syncyti... | 17317161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317161 | 10.1016/j.bmcl.2006.11.070 | C8166 | 1 |
| 17317161 | 10.1016/j.bmcl.2006.11.070 | Human immunodeficiency virus 1 | 1 |
| 17317161 | 10.1016/j.bmcl.2006.11.070 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine