Compound Detail
CHEMBL442988
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C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL442988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHOBPOYHROOXEI-JWMUNMLDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
-1.39
ALogP
15
HBA
9
HBD
249.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.5 | 4.5 | 31730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 31730.0 | nM | 4.5 | 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 |
| 31682126 | 10.1021/acs.jnatprod.9b00735 | PANC-1 | 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