Compound Detail

CHEMBL472898

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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472898
Phase	Preclinical
Structure Type	MOL
InChI Key	VNIXBNUUGFHGQG-ZKWNWVNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.6

MW (Da)

7.49

ALogP

HBA

HBD

58.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.9

Ki 2 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	EC50	8.9	8.35	1.3	2
Cannabinoid receptor 2 CHEMBL253	Ki	6.0	6.0	1000.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	EC50	=	1.259	nM	8.9	Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasore...	33257173
Transient receptor potential cation channel subfamily V member 1	EC50	=	15.85	nM	7.8	Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasore...	33257173
Cannabinoid receptor 2	Ki	=	1000.0	nM	6.0	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	19053765
Cannabinoid receptor 1	Ki	=	1400.0	nM	5.85	Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE...	19053765

PubMed	DOI	Target Context	# Activities
19053765	10.1021/jm800807k	Fatty-acid amide hydrolase 1	2
33257173	10.1016/j.ejmech.2020.113042	Transient receptor potential cation channel subfamily V member 1	2
19053765	10.1021/jm800807k	Cannabinoid receptor 1	1
19053765	10.1021/jm800807k	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine