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Compound Detail

CHEMBL1099224

GANODERIC ACID DM
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C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1099224
Name GANODERIC ACID DM
Phase Preclinical
Structure Type MOL
InChI Key ZTKZZRIVAYGFSF-YQDYMHCHSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
6.93
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.44
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 C30H44O4
MW 468.68
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.33

Activity Summary

IC50 10 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3593154
 IC50 5.02 4.635 9500.0 2
Unchecked
CHEMBL612545
 IC50 4.97 4.82 10600.0 3
K562
CHEMBL385
 IC50 4.73 4.495 18800.0 2
PC-3
CHEMBL390
 IC50 4.09 4.09 81600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 9500.0 nM 5.02 Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in usi... 26287401
Unchecked IC50 = 10600.0 nM 4.97 Inhibition of 5-alpha-reductase in rat liver microsome assessed as conversion of... 19289282
Unchecked IC50 = 10600.0 nM 4.97 Inhibition of rat microsomal 5-alpha reductase assessed as inhibition of convers... 23092389
K562 IC50 = 18800.0 nM 4.73 Cytotoxicity against human K562 cells by MTT method 26287401
Unchecked IC50 = 30000.0 nM 4.52 Inhibition of RANKL/tumour necrosis factor alpha-induced formation of osteoclast... 31035236
K562 IC50 = 55400.0 nM 4.26 Cytotoxicity against human K562 cells by MTT method 26287401
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 56100.0 nM 4.25 Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in usi... 26287401
PC-3 IC50 = 81600.0 nM 4.09 Cytotoxicity against human PC3 cells by MTT method 26287401

Literature References

PubMed DOI Target Context # Activities
26287401 10.1021/acs.jnatprod.5b00331 Unchecked 4
19289282 10.1016/j.bmcl.2009.02.119 Unchecked 4
19289282 10.1016/j.bmcl.2009.02.119 LNCaP 3
26287401 10.1021/acs.jnatprod.5b00331 3-hydroxy-3-methylglutaryl-coenzyme A reductase 2
26287401 10.1021/acs.jnatprod.5b00331 PC-3 2
26287401 10.1021/acs.jnatprod.5b00331 K562 2
26287401 10.1021/acs.jnatprod.5b00331 Acidic alpha-glucosidase 2
26287401 10.1021/acs.jnatprod.5b00331 Sucrase-isomaltase, intestinal 2
19289282 10.1016/j.bmcl.2009.02.119 ADMET 2
23092389 10.1021/np300412h Unchecked 1
23092389 10.1021/np300412h HeLa 1
20384295 10.1021/np100031c Plasmodium falciparum 1
19289282 10.1016/j.bmcl.2009.02.119 Androgen receptor 1
19289282 10.1016/j.bmcl.2009.02.119 PC-3 1
31035236 10.1016/j.ejmech.2019.04.039 RAW264.7 1
31035236 10.1016/j.ejmech.2019.04.039 Unchecked 1
31035236 10.1016/j.ejmech.2019.04.039 Osteoclast 1

Data from ChEMBL 36 via Core Engine