Compound Detail
CHEMBL3581700
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COc1cc(C[C@H](CO)[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL3581700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGUZEJUQIKUKHQ-NPUIBITLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
0.99
ALogP
12
HBA
6
HBD
176.8
PSA (Ų)
0.20
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 21300.0 | nM | 4.67 | Antiinflammatory activity against LPS-stimulated mouse BV2 cells assessed as inh... | 25894905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25894905 | 10.1021/acs.jnatprod.5b00090 | C6 | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | ADMET | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | NON-PROTEIN TARGET | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | SK-MEL-2 | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | SK-OV-3 | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | A549 | 1 |
| 25894905 | 10.1021/acs.jnatprod.5b00090 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine