Compound Detail

CHEMBL3298923

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Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298923
Phase	Preclinical
Structure Type	MOL
InChI Key	NXFIEIXVSJMOQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

4.56

ALogP

HBA

HBD

28.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	7.85	7.78	14.0	4
Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310	IC50	7.28	7.28	53.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	7.05	7.05	89.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.29	5.29	5100.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL1075319	IC50	5.04	5.04	9200.0	1

Parameter	Value	Units	Species
AUC	2571.7	ng.hr.mL-1	Rattus norvegicus
AUC	1545.67	ng.hr.mL-1	Mus musculus
CL	25.7	mL.min-1.kg-1	Rattus norvegicus
CL	39.3	mL.min-1.kg-1	Mus musculus
Cmax	3531.0	nM	Rattus norvegicus
Cmax	1272.0	nM	Mus musculus
F	39.0	%	Rattus norvegicus
F	17.0	%	Mus musculus
T1/2	4.3	hr	Rattus norvegicus
T1/2	3.64	hr	Mus musculus
Tmax	0.5	hr	Rattus norvegicus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	14.0	nM	7.85	Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells ta...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	15.0	nM	7.82	Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib...	24884675
Transient receptor potential cation channel subfamily A member 1	IC50	=	18.0	nM	7.75	Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib...	24884675
Transient receptor potential cation channel subfamily A member 1	IC50	=	20.0	nM	7.7	Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib...	24884675
Transient receptor potential cation channel subfamily A member 1	IC50	=	53.0	nM	7.28	Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhib...	24884675
Transient receptor potential cation channel subfamily A member 1	IC50	=	89.0	nM	7.05	Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibit...	24884675
Transient receptor potential cation channel subfamily V member 1	IC50	=	5100.0	nM	5.29	Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti...	24884675
Transient receptor potential cation channel subfamily M member 8	IC50	=	9200.0	nM	5.04	Antagonist activity at human TRPM8 expressed in CHOK1 cells assessed as inhibiti...	24884675

PubMed	DOI	Target Context	# Activities
24884675	10.1021/jm401986p	Transient receptor potential cation channel subfamily A member 1	10
24884675	10.1021/jm401986p	Rattus norvegicus	10
24884675	10.1021/jm401986p	Mus musculus	9
36622903	10.1021/acs.jmedchem.2c01830	Unchecked	5
24884675	10.1021/jm401986p	Unchecked	3
24884675	10.1021/jm401986p	Transient receptor potential cation channel subfamily V member 1	2
24884675	10.1021/jm401986p	Transient receptor potential cation channel subfamily V member 3	2
24884675	10.1021/jm401986p	Transient receptor potential cation channel subfamily M member 8	2
36622903	10.1021/acs.jmedchem.2c01830	Transient receptor potential cation channel subfamily A member 1	1

Data from ChEMBL 36 via Core Engine