Compound Detail
CHEMBL464198
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COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL464198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQRNPDHSJDAGV-HQSXISOASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
-0.14
ALogP
13
HBA
7
HBD
197.0
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.42 | 4.42 | 37700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 37700.0 | nM | 4.42 | Antiinflammatory activity against LPS-stimulated mouse BV2 cells assessed as inh... | 25894905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23484668 | 10.1021/np300490v | NON-PROTEIN TARGET | 3 |
| 17125236 | 10.1021/np060284m | A549 | 1 |
| 17125236 | 10.1021/np060284m | A2780 | 1 |
| 17125236 | 10.1021/np060284m | Bel-7402 | 1 |
| 17125236 | 10.1021/np060284m | BGC-823 | 1 |
| 17125236 | 10.1021/np060284m | HCT-8 | 1 |
| 17125236 | 10.1021/np060284m | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 17125236 | 10.1021/np060284m | Prothrombin | 1 |
| 23484668 | 10.1021/np300490v | ADMET | 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