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Compound Detail

CHEMBL448371

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COc1cc(O)cc(CCc2ccc(O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448371
Phase Preclinical
Structure Type MOL
InChI Key NSBYGUHECONSDC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.89
ALogP
3
HBA
2
HBD
49.7
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 C15H16O3
MW 244.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.65

Activity Summary

IC50 3 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ileum
CHEMBL613680
 IC50 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10100.0 1
HL-60
CHEMBL383
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ileum IC50 = 140.0 nM 6.85 Spasmolytic activity in guinea pig ileum assessed as inhibition of spontaneous c... 14987052
Unchecked IC50 = 10100.0 nM 5.0 Inhibition of bovine brain CaM-dependent PDE assessed as inorganic phosphate rel... 14987052
HL-60 IC50 = 25600.0 nM 4.59 Anti-cancer activity against human HL-60 cells 32711292

Literature References

PubMed DOI Target Context # Activities
14987052 10.1021/np030303h Ileum 3
15043422 10.1021/np0303153 Unchecked 2
14987052 10.1021/np030303h Unchecked 1
14987052 10.1021/np030303h Calmodulin 1
32711292 10.1016/j.ejmech.2020.112530 HL-60 1
32711292 10.1016/j.ejmech.2020.112530 PC-12 1

Data from ChEMBL 36 via Core Engine