Compound Detail

CHEMBL254984

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C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254984
Phase	Preclinical
Structure Type	MOL
InChI Key	TYXYMIGPNNOUKK-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

4.99

ALogP

HBA

HBD

48.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	7.5	6.6225	32.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	IC50	=	32.0	nM	7.5	Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad...	17489570
Transient receptor potential cation channel subfamily V member 1	IC50	=	32.4	nM	7.49	Antagonist activity in capsaicin-induced FLIPR assays in HEK293 cells expressing...	15664844
Transient receptor potential cation channel subfamily V member 1	IC50	=	1778.0	nM	5.75	Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing hu...	15664844
Transient receptor potential cation channel subfamily V member 1	IC50	=	1778.0	nM	5.75	Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad...	17489570

PubMed	DOI	Target Context	# Activities
15664844	10.1016/j.bmcl.2004.11.021	Transient receptor potential cation channel subfamily V member 1	2
17489570	10.1021/jm060637e	Transient receptor potential cation channel subfamily V member 1	2

Data from ChEMBL 36 via Core Engine