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Compound Detail

CHEMBL447998

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COc1ccc(CCc2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447998
Phase Preclinical
Structure Type MOL
InChI Key MFBFJSQTXYOUAV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
3.19
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H16O2
MW 228.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.40

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 IC50 5.89 5.89 1290.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum IC50 = 1290.0 nM 5.89 Spasmolytic activity in guinea pig ileum assessed as inhibition of spontaneous c... 14987052
Unchecked IC50 = 21200.0 nM 4.67 Inhibition of bovine brain CaM-dependent PDE assessed as inorganic phosphate rel... 14987052

Literature References

PubMed DOI Target Context # Activities
14987052 10.1021/np030303h Ileum 3
14987052 10.1021/np030303h Unchecked 1
14987052 10.1021/np030303h Calmodulin 1

Data from ChEMBL 36 via Core Engine