Compound Detail

CHEMBL2063122

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CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2063122
Phase	Preclinical
Structure Type	MOL
InChI Key	DZFJCOBMNWBMOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.3

MW (Da)

5.20

ALogP

HBA

HBD

56.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	Ki	9.12	9.09	0.8	2
Cannabinoid receptor 2 CHEMBL253	Ki	4.69	4.69	20600.0	1

Parameter	Value	Units	Species
CL	8.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	0.75	nM	9.12	Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells ...	24900484
Cannabinoid receptor 1	Ki	=	0.87	nM	9.06	Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as ...	24900484
Cannabinoid receptor 2	Ki	=	20600.0	nM	4.69	Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells a...	24900484

PubMed	DOI	Target Context	# Activities
24900484	10.1021/ml3000325	MDCK	2
24900484	10.1021/ml3000325	Cannabinoid receptor 1	2
24900484	10.1021/ml3000325	Liver microsomes	1
24900484	10.1021/ml3000325	Unchecked	1
24900484	10.1021/ml3000325	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine