Compound Detail

CHEMBL4062193

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Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062193
Phase	Preclinical
Structure Type	MOL
InChI Key	QGIXOJCLJSPCPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.2

MW (Da)

3.88

ALogP

HBA

HBD

62.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.96

EC50 1 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	7.96	7.96	11.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	7.7	6.3267	20.0	3
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) CHEMBL2221348	EC50	7.43	7.43	37.0	1
Unchecked CHEMBL612545	IC50	6.88	6.88	132.0	1
Potassium voltage-gated channel subfamily KQT member 1 CHEMBL1866	IC50	5.58	5.58	2640.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.06	5.06	8700.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.74	4.74	18200.0	1

Parameter	Value	Units	Species
CL	73.0	mL.min-1.g-1	Homo sapiens
CL	99.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	11.0	nM	7.96	Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured aft...	28626530
Transient receptor potential cation channel subfamily A member 1	IC50	=	11.0	nM	7.96	Inhibition of rat TRPA1 at a holding potential of 15 mV measured after 1 min by ...	28626530
Transient receptor potential cation channel subfamily A member 1	IC50	=	20.0	nM	7.7	Inhibition of full length human TRPA1 at a holding potential of 15 mV measured a...	28626530
Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	EC50	=	37.0	nM	7.43	Activation of KCNQ2/3 (unknown origin)	28626530
Unchecked	IC50	=	132.0	nM	6.88	Inhibition of full length opossum TRPA1 hS5 chimera at a holding potential of 15...	28626530
Transient receptor potential cation channel subfamily A member 1	IC50	=	330.0	nM	6.48	Antagonist activity at human TRPA1 by calcium flux based FLIPR assay	28626530
Potassium voltage-gated channel subfamily KQT member 1	IC50	=	2640.0	nM	5.58	Inhibition of KCNQ1 (unknown origin)	28626530
Sodium channel protein type 9 subunit alpha	IC50	=	8700.0	nM	5.06	Inhibition of Nav1.7 (unknown origin)	28626530
Transient receptor potential cation channel subfamily A member 1	IC50	=	16000.0	nM	4.8	Inhibition of full length human TRPA1 oS5 chimera at a holding potential of 15 m...	28626530
Sodium channel protein type 5 subunit alpha	IC50	=	18200.0	nM	4.74	Inhibition of Nav1.5 (unknown origin)	28626530

PubMed	DOI	Target Context	# Activities
28626530	10.1021/acsmedchemlett.7b00140	Transient receptor potential cation channel subfamily A member 1	5
28626530	10.1021/acsmedchemlett.7b00140	ADMET	4
28626530	10.1021/acsmedchemlett.7b00140	Unchecked	3
28626530	10.1021/acsmedchemlett.7b00140	MDCKII-LE	3
28626530	10.1021/acsmedchemlett.7b00140	Liver	2
28626530	10.1021/acsmedchemlett.7b00140	Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)	1
28626530	10.1021/acsmedchemlett.7b00140	Potassium voltage-gated channel subfamily KQT member 1	1
28626530	10.1021/acsmedchemlett.7b00140	No relevant target	1
28626530	10.1021/acsmedchemlett.7b00140	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28626530	10.1021/acsmedchemlett.7b00140	Sodium channel protein type 5 subunit alpha	1
28626530	10.1021/acsmedchemlett.7b00140	Sodium channel protein type 9 subunit alpha	1
28626530	10.1021/acsmedchemlett.7b00140	Transient receptor potential cation channel subfamily V member 1	1
28626530	10.1021/acsmedchemlett.7b00140	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	1
28626530	10.1021/acsmedchemlett.7b00140	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine