Compound Detail

CHEMBL3781953

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COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781953
Phase	Preclinical
Structure Type	MOL
InChI Key	VPTROEDHDNXYHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

3.71

ALogP

HBA

HBD

59.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.29

Ki 1 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 55 CHEMBL1075322	EC50	9.29	8.69	0.5	2
Cannabinoid receptor 2 CHEMBL253	Ki	7.81	7.81	15.4	1
Cannabinoid receptor 2 CHEMBL253	EC50	6.41	6.41	391.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 55	EC50	=	0.51	nM	9.29	Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells af...	26789378
G-protein coupled receptor 55	EC50	=	8.2	nM	8.09	Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assesse...	26789378
Cannabinoid receptor 2	Ki	=	15.4	nM	7.81	Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cel...	26789378
Cannabinoid receptor 2	EC50	=	391.5	nM	6.41	Agonist activity at human CB2 receptor expressed in CHO cells after 30 mins by [...	26789378

PubMed	DOI	Target Context	# Activities
26789378	10.1021/acs.jmedchem.5b01331	Cannabinoid receptor 2	4
26789378	10.1021/acs.jmedchem.5b01331	G-protein coupled receptor 55	4
26789378	10.1021/acs.jmedchem.5b01331	Cannabinoid receptor 1	1
26789378	10.1021/acs.jmedchem.5b01331	HEK293	1

Data from ChEMBL 36 via Core Engine