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Compound Detail

CHEMBL374004

GINKGOLIDE J
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C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374004
Name GINKGOLIDE J
Phase Preclinical
Structure Type MOL
InChI Key HXSVRRZOLBFCIQ-YKWLXHBJSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
-1.37
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24O10
MW 424.40
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.82

Activity Summary

IC50 7 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor subunit alpha-1
CHEMBL5845
 IC50 5.4 5.244 3981.1 5
Glycine receptor subunit alpha-2
CHEMBL5871
 IC50 4.92 4.91 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor subunit alpha-1 IC50 = 3981.07 nM 5.4 Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 4200.0 nM 5.38 Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 6400.0 nM 5.19 Activity at human alpha-1GlyR expressed in HEK293 cells assessed as inhibition o... 17352465
Glycine receptor subunit alpha-1 IC50 = 7100.0 nM 5.15 Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 7943.28 nM 5.1 Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-2 IC50 = 12000.0 nM 4.92 Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-2 IC50 = 12589.25 nM 4.9 Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay 17352465

Literature References

PubMed DOI Target Context # Activities
17352465 10.1021/jm070003n Glycine receptor subunit alpha-1 5
17352465 10.1021/jm070003n Glycine receptor subunit alpha-2 2

Data from ChEMBL 36 via Core Engine