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Compound Detail

CHEMBL274512

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COc1cc([C@@H]2Oc3cc(/C=C/C=O)cc(OC)c3O[C@H]2CO)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274512
Phase Preclinical
Structure Type MOL
InChI Key NEVUVMGBMOQVHU-BJUCQYRTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.50
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O8
MW 402.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.82

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.31 4.31 48650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 48650.0 nM 4.31 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