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Compound Detail

CHEMBL2205010

GANODERENIC ACID B
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C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205010
Name GANODERENIC ACID B
Phase Preclinical
Structure Type MOL
InChI Key QECQJYAIIIIKJB-QQPHKSTLSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
4.05
ALogP
6
HBA
3
HBD
129.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H42O7
MW 514.66
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.11

Activity Summary

IC50 4 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.14 5.14 7250.0 1
Bel-7402
CHEMBL614279
 IC50 5.14 5.14 7250.0 1
SGC-7901
CHEMBL614909
 IC50 5.14 5.14 7250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 7250.0 nM 5.14 Cytotoxicity against human SGC7901 cells 23092389
Bel-7402 IC50 = 7250.0 nM 5.14 Cytotoxicity against human Bel7402 cells 23092389
P388 IC50 = 7250.0 nM 5.14 Cytotoxicity against mouse P388 cells 23092389

Literature References

PubMed DOI Target Context # Activities
23092389 10.1021/np300412h SGC-7901 1
23092389 10.1021/np300412h Bel-7402 1
23092389 10.1021/np300412h P388 1
23092389 10.1021/np300412h HeLa 1

Data from ChEMBL 36 via Core Engine