Compound Detail

CHEMBL514432

GINKOLIDE B

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C[C@@H]1C(=O)O[C@H]2[C@H](O)[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@@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514432
Name	GINKOLIDE B
Phase	Preclinical
Structure Type	MOL
InChI Key	SQOJOAFXDQDRGF-MMQTXUMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

424.4

MW (Da)

-1.37

ALogP

HBA

HBD

148.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C20H24O10
MW	424.40
Aromatic Rings	0
Heavy Atoms	30
NP-Likeness	3.22

Activity Summary

IC50 23 meas. best 6.89

EC50 1 meas. best 6.75

Ki 1 meas. best 6.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-activating factor receptor CHEMBL250	IC50	6.89	6.89	128.0	1
Unchecked CHEMBL612545	IC50	6.89	6.108	130.0	5
Platelet-activating factor receptor CHEMBL5136	EC50	6.75	6.75	180.0	1
Platelet-activating factor receptor CHEMBL5136	IC50	6.38	6.2967	418.0	3
Platelet-activating factor receptor CHEMBL5136	Ki	6.06	6.06	880.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.03	5.488	925.0	5
Glycine receptor subunit alpha-1 CHEMBL5845	IC50	5.77	5.638	1700.0	5
Glycine receptor subunit alpha-2 CHEMBL5871	IC50	5.43	5.415	3700.0	2
Beta-glucuronidase CHEMBL2728	IC50	5.18	5.18	6630.0	1
Neutrophil CHEMBL613710	IC50	4.1	4.1	80000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	1.3	mL.min-1.kg-1	Homo sapiens
CL	2.3	mL.min-1.kg-1	Homo sapiens
CL	2.3	mL.min-1.kg-1	Homo sapiens
MRT	6.6	hr	Homo sapiens
T1/2	5.2	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-activating factor receptor	IC50	=	128.0	nM	6.89	Compound was evaluated for anti-platelet activating factor potency	9871752
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of PAFR in New Zealand rabbit platelets assessed as reduction in PAF-...	33289552
Platelet-activating factor receptor	EC50	=	180.0	nM	6.75	Inhibition of [3H]PAF binding to rabbit platelet membrane	8478911
Unchecked	IC50	=	250.0	nM	6.6	Inhibition of [3H]PAF-acether binding to PAFR in rabbit platelet plasma membrane...	33289552
Platelet-activating factor receptor	IC50	=	418.0	nM	6.38	In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets	-
Platelet-activating factor receptor	IC50	=	418.0	nM	6.38	In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets...	-
Unchecked	IC50	=	500.0	nM	6.3	Suppression of ZEB1 protein level in human T-24 cells incubated for 24 hrs by We...	33289552
Platelet-activating factor receptor	IC50	=	740.0	nM	6.13	Inhibition of PAF-induced rabbit platelet aggregation	8478911
Platelet-activating factor receptor	Ki	=	880.0	nM	6.06	Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea p...	12570381
NON-PROTEIN TARGET	IC50	=	925.0	nM	6.03	Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act...	19880317
Unchecked	IC50	=	930.0	nM	6.03	Antagonist activity at rabbit PAF receptor assessed as inhibition of PAF-induced...	30188730
NON-PROTEIN TARGET	IC50	=	930.0	nM	6.03	Antiplatelet activity in rabbit platelets assessed as inhibition of PAF-induced ...	19548690
Glycine receptor subunit alpha-1	IC50	=	1700.0	nM	5.77	Activity at human alpha-1GlyR expressed in HEK293 cells assessed as inhibition o...	17352465
Glycine receptor subunit alpha-1	IC50	=	1995.26	nM	5.7	Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay	17352465
Glycine receptor subunit alpha-1	IC50	=	2100.0	nM	5.68	Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay	17352465
NON-PROTEIN TARGET	IC50	=	2350.0	nM	5.63	Antiinflammatory activity in rat PMNC assessed as inhibition of platelet activat...	20411974
NON-PROTEIN TARGET	IC50	=	2350.0	nM	5.63	Antiinflammatory activity in rat PMNC assessed as inhibition of platelet-activat...	20550196
Glycine receptor subunit alpha-1	IC50	=	2900.0	nM	5.54	Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay	17352465
Glycine receptor subunit alpha-1	IC50	=	3162.28	nM	5.5	Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay	17352465
Glycine receptor subunit alpha-2	IC50	=	3700.0	nM	5.43	Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay	17352465

Literature References

PubMed	DOI	Target Context	# Activities
20070106	10.1021/jm901371v	Homo sapiens	8
17352465	10.1021/jm070003n	Glycine receptor subunit alpha-1	5
24279769	10.1021/np4005773	NON-PROTEIN TARGET	4
18426954	10.1124/dmd.108.020479	ADMET	4
33289552	10.1021/acs.jmedchem.0c01449	Unchecked	4
21905729	10.1021/jf202386c	Cydia pomonella	3
9871752	10.1016/s0960-894x(98)00205-4	Platelet-activating factor receptor	3
19880317	10.1016/j.bmcl.2009.10.069	NON-PROTEIN TARGET	3
17352465	10.1021/jm070003n	Glycine receptor subunit alpha-2	2
8478911	10.1021/jm00060a006	Platelet-activating factor receptor	2
19548690	10.1021/np9000569	NON-PROTEIN TARGET	2
9644071	10.1021/np970445+	Unchecked	1
21524101	10.1021/np100651n	NON-PROTEIN TARGET	1
20550196	10.1021/np1000895	NON-PROTEIN TARGET	1
8786365	10.1021/np960386k	Neutrophil	1
18303851	10.1021/np700758q	NON-PROTEIN TARGET	1
18396904	10.1021/np070565+	NON-PROTEIN TARGET	1
11809061	10.1021/np010323o	NON-PROTEIN TARGET	1
-	10.1016/0960-894X(95)00173-Q	Platelet-activating factor receptor	1
-	10.1016/0960-894X(95)00174-R	Platelet-activating factor receptor	1

Data from ChEMBL 36 via Core Engine