Compound Detail

CHEMBL209324

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209324
Phase	Preclinical
Structure Type	MOL
InChI Key	YMFRPPUSWRHMPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

2.88

ALogP

HBA

HBD

61.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.0

EC50 1 meas. best 7.68

IC50 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.0	9.0	1.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.22	8.22	6.0	1
Alpha-2A adrenergic receptor CHEMBL327	Ki	7.92	7.92	12.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	7.68	7.68	21.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.52	7.52	30.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.28	7.28	53.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.7	6.7	200.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.31	6.31	490.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.3	5.3	5000.0	1

Parameter	Value	Units	Species
F	2.0	%	Rattus norvegicus
T1/2	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.0	nM	9.0	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells	16722631
Adrenergic receptor alpha-1	Ki	=	6.0	nM	8.22	Displacement of [3H]prazosin from adrenergic alpha-1 receptor in rat cerebral co...	16722631
Alpha-2A adrenergic receptor	Ki	=	12.0	nM	7.92	Displacement of [3H]RX 821002 from Adrenergic alpha-2a receptor in rat cerebral ...	16722631
5-hydroxytryptamine receptor 1A	EC50	=	21.0	nM	7.68	Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay	16722631
5-hydroxytryptamine receptor 7	Ki	=	30.0	nM	7.52	Binding affinity to 5HT7 receptor by radioligand binding assay	16722631
5-hydroxytryptamine receptor 2B	Ki	=	53.0	nM	7.28	Binding affinity to 5HT2B receptor by radioligand binding assay	16722631
Sodium-dependent serotonin transporter	Ki	=	200.0	nM	6.7	Binding affinity to 5HT transporter by radioligand binding assay	16722631
5-hydroxytryptamine receptor 2A	Ki	=	490.0	nM	6.31	Binding affinity to 5HT2A receptor by radioligand binding assay	16722631
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5000.0	nM	5.3	Inhibition of human ERG channel	19534531

PubMed	DOI	Target Context	# Activities
16722631	10.1021/jm0508641	5-hydroxytryptamine receptor 1A	3
16722631	10.1021/jm0508641	Rattus norvegicus	2
16722631	10.1021/jm0508641	Voltage-gated inwardly rectifying potassium channel KCNH2	2
16722631	10.1021/jm0508641	Adrenergic receptor alpha-1	1
16722631	10.1021/jm0508641	Alpha-2A adrenergic receptor	1
16722631	10.1021/jm0508641	5-hydroxytryptamine receptor 7	1
16722631	10.1021/jm0508641	5-hydroxytryptamine receptor 2A	1
16722631	10.1021/jm0508641	5-hydroxytryptamine receptor 2B	1
16722631	10.1021/jm0508641	Sodium-dependent serotonin transporter	1
19534531	10.1021/jm900002x	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine