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Compound Detail

CHEMBL481841

LUPULONE E
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CC(C)=CCC1=C2OC(C(C)(C)O)CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481841
Name LUPULONE E
Phase Preclinical
Structure Type MOL
InChI Key AVOJMEPPTDIWFH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
5.12
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.44
QED
1
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 C25H36O5
MW 416.56
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.72

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 15000.0 nM 4.82 Inhibition of LPS/IFN-gamma-induced NO production in mouse RAW264.7 cells after ... 15679315

Literature References

PubMed DOI Target Context # Activities
15679315 10.1021/np0499113 RAW264.7 4

Data from ChEMBL 36 via Core Engine