Compound Detail
CHEMBL40003
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COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccc4c(c3)OCO4)c(OC)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL40003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZPZJKOLIWVCDH-SOFGYWHQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.93
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor receptor superfamily member 1A CHEMBL3378 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor receptor superfamily member 1A | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of TNF-alpha-induced VCAM-1 expression | 15006393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006393 | 10.1016/j.bmcl.2004.01.021 | Tumor necrosis factor receptor superfamily member 1A | 1 |
| 15006393 | 10.1016/j.bmcl.2004.01.021 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine