Compound Detail

CHEMBL4238778

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CCCC(C)O/N=C(/C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4238778
Phase	Preclinical
Structure Type	MOL
InChI Key	JVMFOJRWOSFHAK-UVPIQSCXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

5.93

ALogP

HBA

HBD

51.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.3

EC50 1 meas. best 7.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	Ki	9.3	9.3	0.5	1
Cannabinoid receptor 2 CHEMBL5373	Ki	8.72	8.72	1.9	1
Cannabinoid receptor 2 CHEMBL253	Ki	8.21	8.21	6.1	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.94	7.94	11.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	0.5	nM	9.3	Displacement of [3H]CP-55,940 from rat brain Cb1 receptor	30122284
Cannabinoid receptor 2	Ki	=	1.9	nM	8.72	Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 2	Ki	=	6.1	nM	8.21	Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 2	EC50	=	11.5	nM	7.94	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