Compound Detail
CHEMBL2181285
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COc1cc2c(cc1OC)[C@@H]1[C@H](O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL2181285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJAQBPQREYMUET-QHAWAJNXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.86
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human H1299 cells after 3 days by MTS assay | 23186287 |
| Unchecked | IC50 | = | 14.6 | nM | 7.84 | Inhibition of complex 1 in bovine heart mitochondrial membranes in presence of N... | 32459967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23186287 | 10.1021/jm301488q | Danio rerio | 1 |
| 23186287 | 10.1021/jm301488q | Heat shock protein HSP 90-beta | 1 |
| 23186287 | 10.1021/jm301488q | NON-PROTEIN TARGET | 1 |
| 32459967 | 10.1021/acs.jnatprod.9b01224 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine