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Compound Detail

CHEMBL465161

GINKGOLIDE A
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C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465161
Name GINKGOLIDE A
Phase Preclinical
Structure Type MOL
InChI Key FPUXKXIZEIDQKW-VKMVSBOZSA-N
3
Targets
9
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
-0.34
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O9
MW 408.40
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.25

Activity Summary

IC50 9 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.24 6.135 580.0 2
Glycine receptor subunit alpha-1
CHEMBL5845
 IC50 6.2 5.84 631.0 5
Glycine receptor subunit alpha-2
CHEMBL5871
 IC50 5.7 5.69 1995.3 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.3 mL.min-1.kg-1 Homo sapiens
CL 0.7 mL.min-1.kg-1 Homo sapiens
CL 2.3 mL.min-1.kg-1 Homo sapiens
MRT 4.6 hr Homo sapiens
T1/2 1.5 hr Rattus norvegicus
T1/2 3.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 580.0 nM 6.24 Inhibition of PAFR in New Zealand rabbit platelets assessed as reduction in PAF-... 33289552
Glycine receptor subunit alpha-1 IC50 = 630.96 nM 6.2 Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 690.0 nM 6.16 Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay 17352465
Unchecked IC50 = 940.0 nM 6.03 Inhibition of [3H]PAF-acether binding to PAFR in rabbit platelet plasma membrane... 33289552
Glycine receptor subunit alpha-1 IC50 = 1900.0 nM 5.72 Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 1995.26 nM 5.7 Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-2 IC50 = 1995.26 nM 5.7 Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-2 IC50 = 2100.0 nM 5.68 Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay 17352465
Glycine receptor subunit alpha-1 IC50 = 3800.0 nM 5.42 Activity at human alpha-1GlyR expressed in HEK293 cells assessed as inhibition o... 17352465

Literature References

PubMed DOI Target Context # Activities
14575433 10.1021/np030122f Mus musculus 32
20070106 10.1021/jm901371v Homo sapiens 8
17352465 10.1021/jm070003n Glycine receptor subunit alpha-1 5
18426954 10.1124/dmd.108.020479 ADMET 4
21905729 10.1021/jf202386c Cydia pomonella 3
17352465 10.1021/jm070003n Glycine receptor subunit alpha-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
33289552 10.1021/acs.jmedchem.0c01449 Unchecked 2
14575433 10.1021/np030122f Rattus norvegicus 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine