Compound Detail
CHEMBL404050
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COc1cc(/C=C/C(=O)OC[C@H]2[C@@H](Cc3cc(OC)c(O)c(OC)c3)CO[C@@H]2c2cc(OC)c(O)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL404050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTYDMYPTASSNQW-XMFFLOPHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
4.65
ALogP
11
HBA
3
HBD
142.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.47 | 4.47 | 33560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 33560.0 | nM | 4.47 | Antiinflammatory activity in human neutrophils assessed as inhibition of formyl-... | 18211005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18211005 | 10.1021/np070594k | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine