Compound Detail

CHEMBL1243333

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CC(C)(C)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1243333
Phase	Preclinical
Structure Type	MOL
InChI Key	VGVKTKUHIJKMHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.5

MW (Da)

4.58

ALogP

HBA

HBD

40.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

EC50 1 meas. best 6.27

Ki 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	6.28	6.28	530.0	1
Histamine H3 receptor CHEMBL264	EC50	6.27	6.27	540.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.85	5.85	1400.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.44	5.44	3600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	530.0	nM	6.28	Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor e...	20690643
Histamine H3 receptor	EC50	=	540.0	nM	6.27	Agonist activity at human histamine H3 receptor expressed in CHO cells assessed ...	20690643
Cytochrome P450 2C19	IC50	=	1400.0	nM	5.85	Inhibition of CYP2C19	20690643
Cytochrome P450 2D6	IC50	=	3600.0	nM	5.44	Inhibition of CYP2D6	20690643
Cytochrome P450 3A4	IC50	=	6500.0	nM	5.19	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