Compound Detail
CHEMBL522403
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COc1cc(C(c2cc(OC)c(OC)c(OC)c2)[C@@H]2COC(=O)[C@H]2C)cc(O)c1OC
Basic Information
| ChEMBL ID | CHEMBL522403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEHBVQHJSNELOD-CAIAHIEYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.22 | 4.22 | 59900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 59900.0 | nM | 4.22 | Antiinflammatory activity in human A549 cells assessed as inhibition of IL1alpha... | 16724842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16724842 | 10.1021/np0600447 | Unchecked | 6 |
| 16724842 | 10.1021/np0600447 | A549 | 3 |
| 16724842 | 10.1021/np0600447 | ADMET | 1 |
| 16724842 | 10.1021/np0600447 | WI-38 VA13 | 1 |
| 16724842 | 10.1021/np0600447 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine