Compound Detail

CHEMBL4457044

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CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4457044
Phase	Preclinical
Structure Type	MOL
InChI Key	UPJZNVXWEWWVLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

6.08

ALogP

HBA

HBD

34.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily KQT member 4 CHEMBL3576	EC50	7.1	7.1	80.0	1
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) CHEMBL2221348	EC50	6.47	6.47	340.0	1
Potassium voltage-gated channel subfamily KQT member 5 CHEMBL2925	EC50	6.46	6.46	350.0	1
Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2476	EC50	6.2	6.2	630.0	1
Potassium voltage-gated channel subfamily KQT member 3 CHEMBL2684	EC50	6.04	6.04	920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily KQT member 4	EC50	=	80.0	nM	7.1	Activation of human Kv7.4 expressed in CHO cells assessed as increase in channel...	31815462
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	EC50	=	340.0	nM	6.47	Activation of human Kv7.2/Kv7.3 expressed in CHO cells assessed as increase in c...	31815462
Potassium voltage-gated channel subfamily KQT member 5	EC50	=	350.0	nM	6.46	Activation of human Kv7.5 expressed in CHO cells assessed as increase in channel...	31815462
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	630.0	nM	6.2	Activation of human Kv7.2 expressed in CHO cells assessed as increase in channel...	31815462
Potassium voltage-gated channel subfamily KQT member 3	EC50	=	920.0	nM	6.04	Activation of human Kv7.3 expressed in CHO cells assessed as increase in channel...	31815462

PubMed	DOI	Target Context	# Activities
31815462	10.1021/acs.jmedchem.9b00796	Potassium voltage-gated channel subfamily KQT member 2	8
31815462	10.1021/acs.jmedchem.9b00796	No relevant target	5
31815462	10.1021/acs.jmedchem.9b00796	Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	3
31815462	10.1021/acs.jmedchem.9b00796	Potassium voltage-gated channel subfamily KQT member 3	2
31815462	10.1021/acs.jmedchem.9b00796	Potassium voltage-gated channel subfamily KQT member 4	2
31815462	10.1021/acs.jmedchem.9b00796	Potassium voltage-gated channel subfamily KQT member 5	2
31815462	10.1021/acs.jmedchem.9b00796	Cytochrome P450	1
31815462	10.1021/acs.jmedchem.9b00796	UDP-glucuronosyltransferases (UGTs)	1
31815462	10.1021/acs.jmedchem.9b00796	Unchecked	1

Data from ChEMBL 36 via Core Engine