Compound Detail

CHEMBL1277026

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COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277026
Phase	Preclinical
Structure Type	MOL
InChI Key	HCXAXBVRXVUNOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.56

ALogP

HBA

HBD

58.6

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.09

Ki 2 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	EC50	7.09	7.09	82.0	2
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	Ki	6.18	6.18	667.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	EC50	=	82.0	nM	7.09	Agonist activity at rat TRPV1 expressed in CHO cells assessed as increase of cap...	20937561
Transient receptor potential cation channel subfamily V member 1	EC50	=	82.0	nM	7.09	Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake	22796184
Transient receptor potential cation channel subfamily V member 1	Ki	=	667.0	nM	6.18	Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells	20937561
Transient receptor potential cation channel subfamily V member 1	Ki	=	667.0	nM	6.18	Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells	22796184

PubMed	DOI	Target Context	# Activities
20937561	10.1016/j.bmc.2010.09.001	Transient receptor potential cation channel subfamily V member 1	3
22796184	10.1016/j.bmcl.2012.06.059	Transient receptor potential cation channel subfamily V member 1	3

Data from ChEMBL 36 via Core Engine