Compound Detail

CHEMBL4206416

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O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206416
Phase	Preclinical
Structure Type	MOL
InChI Key	PRWIWVOUYIOPPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.9

MW (Da)

5.72

ALogP

HBA

HBD

69.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.89

IC50 1 meas. best 6.75

Ki 1 meas. best 4.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	IC50	6.75	6.75	180.0	1
Cannabinoid receptor 1 CHEMBL218	EC50	5.89	5.89	1300.0	1
Cannabinoid receptor 2 CHEMBL253	Ki	4.28	4.28	52600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	IC50	=	180.0	nM	6.75	Negative allosteric modulation of human CB1 receptor expressed in HEK293 cells a...	29079014
Cannabinoid receptor 1	EC50	=	1300.0	nM	5.89	Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cell me...	29079014
Cannabinoid receptor 2	Ki	=	52600.0	nM	4.28	Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO-K1 cell me...	29079014

PubMed	DOI	Target Context	# Activities
29079014	10.1016/j.bmc.2017.10.015	Cannabinoid receptor 1	3
29079014	10.1016/j.bmc.2017.10.015	Monoglyceride lipase	2
29079014	10.1016/j.bmc.2017.10.015	Fatty-acid amide hydrolase 1	2
29079014	10.1016/j.bmc.2017.10.015	U-937	1
29079014	10.1016/j.bmc.2017.10.015	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine