Compound Detail

CHEMBL4243768

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CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4243768
Phase	Preclinical
Structure Type	MOL
InChI Key	KXRWVKNKTDEQLK-SRECOIMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.6

MW (Da)

5.23

ALogP

HBA

HBD

54.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.6

EC50 2 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	8.6	8.6	2.5	1
Cannabinoid receptor 2 CHEMBL5373	Ki	8.39	8.39	4.1	1
Cannabinoid receptor 1 CHEMBL3571	Ki	8.25	8.25	5.6	1
Cannabinoid receptor 1 CHEMBL3571	EC50	7.9	7.9	12.7	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.18	7.18	65.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	2.5	nM	8.6	Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 2	Ki	=	4.1	nM	8.39	Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 1	Ki	=	5.6	nM	8.25	Displacement of [3H]CP-55,940 from rat brain Cb1 receptor	30122284
Cannabinoid receptor 1	EC50	=	12.7	nM	7.9	Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells asses...	30122284
Cannabinoid receptor 2	EC50	=	65.7	nM	7.18	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	3

Data from ChEMBL 36 via Core Engine