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Compound Detail

CHEMBL479882

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

Basic Information

ChEMBL ID CHEMBL479882
Name LUPULONE B
Phase Preclinical
Structure Type MOL
InChI Key MJXCRNGPAMBYDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.92
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H34O4
MW 398.54
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.56

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14000.0 nM 4.85 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 3

Data from ChEMBL 36 via Core Engine