Compound Detail

CHEMBL4239190

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CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCC#N)cc1OC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4239190
Phase	Preclinical
Structure Type	MOL
InChI Key	BPUPSNATXJVJDE-QRHYHNLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.5

MW (Da)

5.05

ALogP

HBA

HBD

74.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.0

EC50 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL5373	Ki	10.0	10.0	0.1	1
Cannabinoid receptor 1 CHEMBL3571	Ki	9.52	9.52	0.3	1
Cannabinoid receptor 2 CHEMBL253	Ki	9.4	9.4	0.4	1
Cannabinoid receptor 2 CHEMBL253	EC50	8.7	8.7	2.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	0.1	nM	10.0	Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 1	Ki	=	0.3	nM	9.52	Displacement of [3H]CP-55,940 from rat brain Cb1 receptor	30122284
Cannabinoid receptor 2	Ki	=	0.4	nM	9.4	Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 2	EC50	=	2.0	nM	8.7	Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells ass...	30122284

PubMed	DOI	Target Context	# Activities
30122284	10.1016/j.bmc.2018.08.003	Cannabinoid receptor 2	4
30122284	10.1016/j.bmc.2018.08.003	Cannabinoid receptor 1	2

Data from ChEMBL 36 via Core Engine