Compound Detail

CHEMBL12558

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CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(C)=O.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL12558
Phase	Preclinical
Structure Type	MOL
InChI Key	LGJPAHLIEMKKRM-SWIBWIMJSA-N
Parent Compound	CHEMBL1178075
Active Moiety	CHEMBL1178075

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.9

MW (Da)

7.46

ALogP

HBA

HBD

109.1

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.54

Ki 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	IC50	7.54	7.54	29.0	1
Platelet-activating factor receptor CHEMBL5136	IC50	7.54	7.54	29.0	1
Platelet-activating factor receptor CHEMBL5136	Ki	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-activating factor receptor	IC50	=	29.0	nM	7.54	In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets	-
Cavia porcellus	IC50	=	29.0	nM	7.54	In vivo inhibitory activity against platelet aggregation in guinea pigs	-
Platelet-activating factor receptor	Ki	=	35.0	nM	7.46	In vitro ability to displace [3H]PAF from PAF receptor in rabbit platelet membra...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00174-R	Mus musculus	7
-	10.1016/0960-894X(95)00174-R	Cavia porcellus	3
-	10.1016/0960-894X(95)00174-R	Platelet-activating factor receptor	2
-	10.1016/0960-894X(95)00174-R	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine