Compound Detail
CHEMBL345400
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL345400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKPGWUPXXPIOAN-XMTAIGAMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
3.22
ALogP
9
HBA
6
HBD
156.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Saccharomyces cerevisiae alcohol dehydrogenase measured every 5 mi... | 22377672 |
| Radical scavenging activity | IC50 | = | 43800.0 | nM | 4.36 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 22377672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377672 | 10.1016/j.bmc.2012.02.002 | Unchecked | 3 |
| - | 10.1016/0960-894X(96)00095-9 | H9 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | ADMET | 1 |
| 22377672 | 10.1016/j.bmc.2012.02.002 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine