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Compound Detail

CHEMBL602899

GANODERIC ACID A
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C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602899
Name GANODERIC ACID A
Phase Preclinical
Structure Type MOL
InChI Key DYOKDAQBNHPJFD-JNTBEZBXSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
4.13
ALogP
6
HBA
3
HBD
129.0
PSA (Ų)
0.48
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 C30H44O7
MW 516.68
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.28

Activity Summary

IC50 5 meas. best 5.14
Kd 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 Kd 8.07 8.07 8.5 1
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
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 4.89 4.89 12730.0 1
HepG2
CHEMBL395
 IC50 4.41 4.41 38700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor Kd = 8.53 nM 8.07 Binding affinity to TNF-alpha (unknown origin) 24974349
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
E3 ubiquitin-protein ligase Mdm2 Kd = 12730.0 nM 4.89 Binding affinity to MDM2 (unknown origin) by SPR assay 38581732
HepG2 IC50 = 38700.0 nM 4.41 Anticancer activity against human HepG2 cells assessed as cell viability after 4... 24974349

Literature References

PubMed DOI Target Context # Activities
20702092 10.1016/j.bmcl.2010.06.093 3T3-L1 4
38581732 10.1016/j.ejmech.2024.116367 von Hippel-Lindau disease tumor suppressor/E3 ubiquitin-protein ligase Mdm2 2
20039640 10.1021/np900578h 3T3-L1 2
24974349 10.1016/j.ejmech.2014.06.037 No relevant target 1
38581732 10.1016/j.ejmech.2024.116367 E3 ubiquitin-protein ligase Mdm2 1
38581732 10.1016/j.ejmech.2024.116367 SJSA-1 1
38581732 10.1016/j.ejmech.2024.116367 MDA-MB-231 1
38581732 10.1016/j.ejmech.2024.116367 MCF7 1
35489224 10.1016/j.ejmech.2022.114405 Mus musculus 1
31035236 10.1016/j.ejmech.2019.04.039 Signal transducer and activator of transcription 3 1
31035236 10.1016/j.ejmech.2019.04.039 HepG2 1
24974349 10.1016/j.ejmech.2014.06.037 HepG2 1
24974349 10.1016/j.ejmech.2014.06.037 Tumor necrosis factor 1
20100662 10.1016/j.bmc.2010.01.010 11-beta-hydroxysteroid dehydrogenase 1 1
24070782 10.1016/j.bmcl.2013.08.084 Unchecked 1
23092389 10.1021/np300412h HeLa 1
23092389 10.1021/np300412h P388 1
23092389 10.1021/np300412h Bel-7402 1
23092389 10.1021/np300412h SGC-7901 1
22047696 10.1016/j.bmcl.2011.10.035 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine