Compound Detail

CHEMBL3581222

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CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3581222
Phase	Preclinical
Structure Type	MOL
InChI Key	UKCGWHJHNMHHIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.6

MW (Da)

5.68

ALogP

HBA

HBD

45.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.38

Ki 2 meas. best 7.53

IC50 1 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	7.53	7.53	29.4	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.38	7.38	42.0	1
No relevant target CHEMBL2362975	IC50	6.3	6.3	500.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	6.07	6.07	857.0	1
Cannabinoid receptor 1 CHEMBL218	EC50	5.57	5.57	2670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	29.4	nM	7.53	Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell mem...	25466197
Cannabinoid receptor 2	EC50	=	42.0	nM	7.38	Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inh...	25466197
No relevant target	IC50	=	500.0	nM	6.3	Antioxidant activity assessed as inhibition of lipid peroxidation	25466197
Cannabinoid receptor 1	Ki	=	857.0	nM	6.07	Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell mem...	25466197
Cannabinoid receptor 1	EC50	=	2670.0	nM	5.57	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	3
25466197	10.1016/j.bmcl.2014.11.003	Unchecked	3
25466197	10.1016/j.bmcl.2014.11.003	Cannabinoid receptor 1	2
25466197	10.1016/j.bmcl.2014.11.003	No relevant target	1

Data from ChEMBL 36 via Core Engine