Compound Detail

CHEMBL207220

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CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL207220
Phase	Preclinical
Structure Type	MOL
InChI Key	TYHOTEDHXUXEPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.7

MW (Da)

3.39

ALogP

HBA

HBD

73.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 8.44

IC50 1 meas. best 5.4

Ki 1 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.89	8.89	1.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.44	8.44	3.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
T1/2	0.2	hr	Homo sapiens
T1/2	1.083	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.3	nM	8.89	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells	16722631
5-hydroxytryptamine receptor 1A	EC50	=	3.6	nM	8.44	Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay	16722631
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4000.0	nM	5.4	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
16722631	10.1021/jm0508641	Homo sapiens	1

Data from ChEMBL 36 via Core Engine