Compound Detail

CHEMBL2164048

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CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164048
Phase	Preclinical
Structure Type	MOL
InChI Key	FROGGFONBYACJB-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

4.42

ALogP

HBA

HBD

32.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2476	IC50	7.16	7.16	70.0	1
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) CHEMBL2221348	IC50	6.92	6.92	120.0	1
Potassium voltage-gated channel subfamily KQT member 4 CHEMBL3576	IC50	6.7	6.7	200.0	1
Potassium voltage-gated channel subfamily KQT member 1 CHEMBL1866	IC50	5.54	5.54	2920.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.41	5.41	3900.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.21	5.21	6100.0	1
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) CHEMBL2221347	IC50	5.09	5.09	8120.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.72	4.72	18900.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.7	4.7	19900.0	1

Parameter	Value	Units	Species
CL	67.3	mL.min-1.kg-1	Rattus norvegicus
Fu	0.003	-	Rattus norvegicus
Fu	0.006	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily KQT member 2	IC50	=	70.0	nM	7.16	Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by auto...	22793372
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	IC50	=	120.0	nM	6.92	Antagonist activity at KCNQ2/Q3 expressed in CHO cells incubated for 3 mins by a...	22793372
Potassium voltage-gated channel subfamily KQT member 4	IC50	=	200.0	nM	6.7	Antagonist activity at KCNQ4 expressed in CHO cells incubated for 3 mins by auto...	22793372
Potassium voltage-gated channel subfamily KQT member 1	IC50	=	2920.0	nM	5.54	Antagonist activity at KCNQ1 expressed in CHO cells incubated for 3 mins by auto...	22793372
Cytochrome P450 3A4	IC50	=	3900.0	nM	5.41	Inhibition of CYP3A4	22793372
Cytochrome P450 1A2	IC50	=	6100.0	nM	5.21	Inhibition of CYP1A2	22793372
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)	IC50	=	8120.0	nM	5.09	Antagonist activity at KCNQ1/E1 expressed in CHO cells incubated for 3 mins by a...	22793372
Cytochrome P450 2C9	IC50	=	18900.0	nM	4.72	Inhibition of CYP2C9	22793372
Cytochrome P450 2D6	IC50	=	19900.0	nM	4.7	Inhibition of CYP2D6	22793372

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	Fibroblast	6
22793372	10.1021/jm300700v	Unchecked	4
22793372	10.1021/jm300700v	Brain	2
22793372	10.1021/jm300700v	Plasma	2
-	10.6019/CHEMBL5303304	U2OS	2
-	10.6019/CHEMBL5303304	HEK-293T	2
22793372	10.1021/jm300700v	Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)	1
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1
-	10.6019/CHEMBL5665443	Methyl-CpG-binding domain protein 4	1
22793372	10.1021/jm300700v	Melatonin receptor type 1A	1
22793372	10.1021/jm300700v	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22793372	10.1021/jm300700v	Potassium voltage-gated channel subfamily KQT member 2	1
22793372	10.1021/jm300700v	Potassium voltage-gated channel subfamily KQT member 1	1
22793372	10.1021/jm300700v	Cytochrome P450 2D6	1
22793372	10.1021/jm300700v	Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	1
22793372	10.1021/jm300700v	Potassium voltage-gated channel subfamily KQT member 4	1
22793372	10.1021/jm300700v	Hepatocyte	1
22793372	10.1021/jm300700v	Nucleic Acid	1
22793372	10.1021/jm300700v	Cytochrome P450 1A2	1
22793372	10.1021/jm300700v	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine