Compound Detail
CHEMBL4105468
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O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)cc3)O[C@@]12c1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
Basic Information
| ChEMBL ID | CHEMBL4105468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGLVZBADCVXKTN-DLRBZHNOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
732.6
MW (Da)
1.23
ALogP
17
HBA
10
HBD
289.8
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.48 | 4.48 | 33330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 33330.0 | nM | 4.48 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 28165740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28165740 | 10.1021/acs.jnatprod.6b00981 | C6 | 2 |
| 28165740 | 10.1021/acs.jnatprod.6b00981 | BV-2 | 2 |
| 28165740 | 10.1021/acs.jnatprod.6b00981 | A549 | 1 |
| 28165740 | 10.1021/acs.jnatprod.6b00981 | SK-OV-3 | 1 |
| 28165740 | 10.1021/acs.jnatprod.6b00981 | SK-MEL-2 | 1 |
| 28165740 | 10.1021/acs.jnatprod.6b00981 | BT-549 | 1 |
Data from ChEMBL 36 via Core Engine