Compound Detail

CHEMBL3581228

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CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)co2)CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3581228
Phase	Preclinical
Structure Type	MOL
InChI Key	ITIQMZFXZMFWED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.6

MW (Da)

5.21

ALogP

HBA

HBD

58.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.36

Ki 2 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	EC50	7.36	7.36	43.6	1
Cannabinoid receptor 2 CHEMBL253	Ki	7.29	7.29	51.6	1
Cannabinoid receptor 1 CHEMBL218	Ki	6.09	6.09	817.0	1
Cannabinoid receptor 1 CHEMBL218	EC50	5.86	5.86	1396.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	EC50	=	43.6	nM	7.36	Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inh...	25466197
Cannabinoid receptor 2	Ki	=	51.6	nM	7.29	Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell mem...	25466197
Cannabinoid receptor 1	Ki	=	817.0	nM	6.09	Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell mem...	25466197
Cannabinoid receptor 1	EC50	=	1396.0	nM	5.86	Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inh...	25466197

PubMed	DOI	Target Context	# Activities
25466197	10.1016/j.bmcl.2014.11.003	Cannabinoid receptor 2	2
25466197	10.1016/j.bmcl.2014.11.003	Cannabinoid receptor 1	2
25466197	10.1016/j.bmcl.2014.11.003	Unchecked	2

Data from ChEMBL 36 via Core Engine