Compound Detail
CHEMBL439549
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O=C(Oc1c(O)cc(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](CO)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL439549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYNRQZNBXHRDEB-NIKIMHBISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
940.7
MW (Da)
1.34
ALogP
26
HBA
15
HBD
444.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 660.0 | nM | 6.18 | Inhibition of HCV NS3 serine protease | 17064917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064917 | 10.1016/j.bmc.2006.09.074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine