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Compound Detail

CHEMBL484649

GARCINIELLIPTONE L
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CC(C)=CC[C@H]1C[C@]2(C(=O)C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2O[C@@H](C(C)(C)O)C3)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484649
Name GARCINIELLIPTONE L
Phase Preclinical
Structure Type MOL
InChI Key VSDIWXQPEDKOLG-JXJYVRBQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
5.91
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.36
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 C30H44O5
MW 484.68
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.89

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N9
CHEMBL613516
 IC50 4.89 4.89 12800.0 1
RAW264.7
CHEMBL612557
 IC50 4.64 4.64 22700.0 1
Mast cell
CHEMBL613709
 IC50 4.64 4.64 22900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N9 IC50 = 12800.0 nM 4.89 Antiinflammatory activity against mouse N9 cells assessed as inhibition of LPS/I... 15568764
Mast cell IC50 = 22900.0 nM 4.64 Inhibition of compound 48/80-stimulated beta-glucuronidase release in rat perito... 15568764
RAW264.7 IC50 = 22700.0 nM 4.64 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 15568764

Literature References

PubMed DOI Target Context # Activities
15568764 10.1021/np049811x Mast cell 2
15568764 10.1021/np049811x RAW264.7 2
15568764 10.1021/np049811x N9 1
15568764 10.1021/np049811x Neutrophil 1

Data from ChEMBL 36 via Core Engine