Compound Detail

CHEMBL299944

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CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299944
Phase	Preclinical
Structure Type	MOL
InChI Key	WXIDMVGKJBAEFP-OALUTQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

510.6

MW (Da)

3.87

ALogP

HBA

HBD

109.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H34O9S
MW	510.61
Aromatic Rings	2
Heavy Atoms	35
NP-Likeness	0.04

Activity Summary

IC50 6 meas. best 8.82

Ki 6 meas. best 8.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	8.82	8.11	1.5	5
Platelet-activating factor receptor CHEMBL250	Ki	8.49	8.322	3.2	5
Platelet-activating factor receptor CHEMBL250	IC50	8.22	8.22	6.0	1
Platelet-activating factor receptor CHEMBL5136	Ki	7.87	7.87	13.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	1.5	nM	8.82	Inhibitory activity against PAF-induced aggregation of human platelets suspended...	1404229
Homo sapiens	IC50	=	1.5	nM	8.82	Compound was tested for PAF-induced human platelet aggregation in washed platele...	-
Platelet-activating factor receptor	Ki	=	3.2	nM	8.49	In vitro effect on inhibition of the binding of [3H]C18-Platelet activating fact...	1404229
Platelet-activating factor receptor	Ki	=	3.2	nM	8.49	Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN memb...	-
Homo sapiens	IC50	=	4.0	nM	8.4	The compound was tested for PAF-induced degranulation in preincubated isolated h...	-
Platelet-activating factor receptor	IC50	=	6.0	nM	8.22	Displacement of [3H]PAF from PAF receptor of human platelet membranes	9599246
Platelet-activating factor receptor	Ki	=	6.0	nM	8.22	In vitro inhibition of [3H]-C18 PAF binding to human platelet membrane Platelet ...	-
Platelet-activating factor receptor	Ki	=	6.1	nM	8.21	Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human pl...	-
Platelet-activating factor receptor	Ki	=	6.3	nM	8.2	Inhibition of the binding of [3H]C18-Platelet activating factor to human platele...	1404229
Platelet-activating factor receptor	Ki	=	13.5	nM	7.87	Antagonist activity against platelet activating factor (PAF) receptor in rabbit ...	8027984
Homo sapiens	IC50	=	55.0	nM	7.26	Inhibitory activity against PAF-induced aggregation of human platelets suspended...	1404229
Homo sapiens	IC50	=	56.0	nM	7.25	Compound was tested for PAF-induced human platelet aggregation in plasma-rich pl...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)80818-0	Platelet-activating factor receptor	7
-	10.1016/S0960-894X(01)80818-0	Homo sapiens	6
1404229	10.1021/jm00097a005	Rattus norvegicus	3
1404229	10.1021/jm00097a005	Cavia porcellus	3
1404229	10.1021/jm00097a005	Platelet-activating factor receptor	2
-	10.1016/S0960-894X(01)80818-0	Cavia porcellus	2
-	10.1016/S0960-894X(01)80818-0	Rattus norvegicus	2
1404229	10.1021/jm00097a005	Homo sapiens	2
8027984	10.1021/jm00039a015	Platelet-activating factor receptor	1
8027984	10.1021/jm00039a015	Mus musculus	1
8027984	10.1021/jm00039a015	Rattus norvegicus	1
9599246	10.1021/jm980046r	Platelet-activating factor receptor	1
1404229	10.1021/jm00097a005	ADMET	1
-	10.1016/S0960-894X(01)80818-0	Beta-1 adrenergic receptor	1
-	10.1016/S0960-894X(01)80818-0	Beta-2 adrenergic receptor	1
-	10.1016/S0960-894X(01)80818-0	Alpha-1A adrenergic receptor	1
-	10.1016/S0960-894X(01)80818-0	Alpha-2A adrenergic receptor	1
-	10.1016/S0960-894X(01)80446-7	Platelet-activating factor receptor	1

Data from ChEMBL 36 via Core Engine