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Compound Detail

CHEMBL242824

GERANYLGERANYLCOUMARIN
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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242824
Name GERANYLGERANYLCOUMARIN
Phase Preclinical
Structure Type MOL
InChI Key WQECIGPINOTDGQ-HWIYRCFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
8.19
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38O3
MW 434.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.24

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 81.0 nM 7.09 Inhibition of rat microsomal VKER 17275317

Literature References

PubMed DOI Target Context # Activities
17275317 10.1016/j.bmc.2007.01.014 Unchecked 1

Data from ChEMBL 36 via Core Engine