Compound Detail
CHEMBL3261711
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COc1c(OCC(=O)O)cc2oc3cc(OCC(=O)O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3261711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AELWFBGJCYPFTA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.60
ALogP
8
HBA
3
HBD
152.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.02 | 4.02 | 95830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 95830.0 | nM | 4.02 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... | 24717154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25474410 | 10.1021/jm501285x | Staphylococcus aureus | 3 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NON-PROTEIN TARGET | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NCI-H460 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | SW-620 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | ASPC1 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | MDA-MB-231 | 1 |
| 25474410 | 10.1021/jm501285x | Bacillus cereus | 1 |
| 25474410 | 10.1021/jm501285x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine