Compound Detail

CHEMBL207478

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CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL207478
Phase	Preclinical
Structure Type	MOL
InChI Key	RSYFEHSGTZNRPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.6

MW (Da)

2.46

ALogP

HBA

HBD

73.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.5

IC50 1 meas. best 5.66

Ki 1 meas. best 8.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.01	8.01	9.7	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	7.5	7.5	32.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.66	5.66	2200.0	1

Parameter	Value	Units	Species
T1/2	0.75	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	9.7	nM	8.01	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells	16722631
5-hydroxytryptamine receptor 1A	EC50	=	32.0	nM	7.5	Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay	16722631
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2200.0	nM	5.66	Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay	16722631

PubMed	DOI	Target Context	# Activities
16722631	10.1021/jm0508641	5-hydroxytryptamine receptor 1A	2
16722631	10.1021/jm0508641	Adrenergic receptor alpha-1	2
16722631	10.1021/jm0508641	Voltage-gated inwardly rectifying potassium channel KCNH2	2
16722631	10.1021/jm0508641	Alpha-2A adrenergic receptor	1
16722631	10.1021/jm0508641	Liver microsomes	1

Data from ChEMBL 36 via Core Engine