Compound Detail

CHEMBL4068414

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CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4068414
Phase	Preclinical
Structure Type	MOL
InChI Key	IUAZASPCGILBRL-UHFFFAOYSA-N
Parent Compound	CHEMBL4117012
Active Moiety	CHEMBL4117012

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.6

MW (Da)

4.63

ALogP

HBA

HBD

59.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.88

Kd 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	Kd	8.7	8.65	2.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.88	6.79	131.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Kd	=	1.995	nM	8.7	Antagonist activity at human histamine H1 receptor expressed in CHO cells assess...	28958623
Histamine H1 receptor	Kd	=	2.512	nM	8.6	Antagonist activity at human histamine H1 receptor expressed in CHO cells assess...	28958623
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	131.83	nM	6.88	Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 ce...	28958623
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	199.53	nM	6.7	Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 ce...	28958623

PubMed	DOI	Target Context	# Activities
28958623	10.1016/j.bmcl.2017.09.020	Voltage-gated inwardly rectifying potassium channel KCNH2	2
28958623	10.1016/j.bmcl.2017.09.020	Histamine H1 receptor	2

Data from ChEMBL 36 via Core Engine