Compound Detail

CHEMBL4095861

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CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4095861
Phase	Preclinical
Structure Type	MOL
InChI Key	RTNGFMPUJGMFIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

3.99

ALogP

HBA

HBD

95.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.2

Kd 1 meas. best 9.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	Kd	9.23	9.23	0.6	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	Ki	9.2	9.2	0.6	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	Ki	8.19	8.19	6.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	Kd	=	0.589	nM	9.23	Binding affinity to human TRPV1 expressed in CHO cells after 45 mins by scintill...	28892388
Transient receptor potential cation channel subfamily V member 1	Ki	=	0.63	nM	9.2	Displacement of [3H]RTX from human TRPV1 expressed in CHO cell membranes after 4...	28892388
Transient receptor potential cation channel subfamily V member 1	Ki	=	6.5	nM	8.19	Displacement of [3H]RTX from rat TRPV1 after 45 mins by scintillation counting m...	28892388

PubMed	DOI	Target Context	# Activities
28892388	10.1021/acs.jmedchem.7b00859	Transient receptor potential cation channel subfamily V member 1	5
28892388	10.1021/acs.jmedchem.7b00859	Unchecked	1

Data from ChEMBL 36 via Core Engine