Compound Detail

CHEMBL1243305

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FC(F)(F)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1243305
Phase	Preclinical
Structure Type	MOL
InChI Key	HGLGWLWXYRAXPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

4.30

ALogP

HBA

HBD

40.7

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.02

EC50 1 meas. best 7.42

Ki 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	7.75	7.75	18.0	1
Histamine H3 receptor CHEMBL264	EC50	7.42	7.42	38.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.02	5.02	9500.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.92	4.92	12000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	18.0	nM	7.75	Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor e...	20690643
Histamine H3 receptor	EC50	=	38.0	nM	7.42	Agonist activity at human histamine H3 receptor expressed in CHO cells assessed ...	20690643
Cytochrome P450 2D6	IC50	=	9500.0	nM	5.02	Inhibition of CYP2D6	20690643
Cytochrome P450 2C19	IC50	=	12000.0	nM	4.92	Inhibition of CYP2C19	20690643
Cytochrome P450 3A4	IC50	=	17000.0	nM	4.77	Inhibition of CYP3A4	20690643

PubMed	DOI	Target Context	# Activities
20690643	10.1021/jm100643t	Histamine H3 receptor	3
20690643	10.1021/jm100643t	Cytochrome P450 1A2	1
20690643	10.1021/jm100643t	Cytochrome P450 2C19	1
20690643	10.1021/jm100643t	Cytochrome P450 2D6	1
20690643	10.1021/jm100643t	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine