Compound Detail

CHEMBL3353436

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CC1CCC(NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353436
Phase	Preclinical
Structure Type	MOL
InChI Key	DGODHYWQAXDKTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

3.45

ALogP

HBA

HBD

64.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.69

Ki 2 meas. best 8.87

IC50 1 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	8.87	8.87	1.4	1
Cannabinoid receptor 2 CHEMBL253	IC50	8.27	8.27	5.3	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.69	7.675	20.6	2
Cannabinoid receptor 1 CHEMBL218	Ki	6.0	6.0	1011.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	1.36	nM	8.87	Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c...	25272206
Cannabinoid receptor 2	IC50	=	5.35	nM	8.27	Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c...	25272206
Cannabinoid receptor 2	EC50	=	20.6	nM	7.69	Agonist activity at human recombinant CB2R expressed in WIN-55212-stimulated U2O...	25272206
Cannabinoid receptor 2	EC50	=	21.8	nM	7.66	Agonist activity at human recombinant CB2R expressed in U2OS cells assessed as b...	25272206
Cannabinoid receptor 1	Ki	=	1011.0	nM	6.0	Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 c...	25272206

PubMed	DOI	Target Context	# Activities
25272206	10.1021/jm500807e	Cannabinoid receptor 2	4
25272206	10.1021/jm500807e	Cannabinoid receptor 1	1
25272206	10.1021/jm500807e	Unchecked	1

Data from ChEMBL 36 via Core Engine