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Compound Detail

CHEMBL125762

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CC(C)=CCc1c(C)cc(O)c2c1Cc1c(CC=C(C)C)c(O)cc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125762
Phase Preclinical
Structure Type MOL
InChI Key ZPYUAFAJLDPLNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.26
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.53
QED
1
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 C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.41

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arachidonate 5-lipoxygenase
CHEMBL2980
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arachidonate 5-lipoxygenase IC50 = 25000.0 nM 4.6 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bo... 9371243

Literature References

PubMed DOI Target Context # Activities
9371243 10.1021/jm970292n Molecular identity unknown 2
9371243 10.1021/jm970292n No relevant target 1
9371243 10.1021/jm970292n Arachidonate 5-lipoxygenase 1
9371243 10.1021/jm970292n HaCaT 1

Data from ChEMBL 36 via Core Engine