Compound Detail

CHEMBL336670

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC#N)cc1OC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336670
Phase	Preclinical
Structure Type	MOL
InChI Key	NRYDKTYSKCVXEI-RTBURBONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

6.36

ALogP

HBA

HBD

53.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.44

EC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	Ki	9.44	9.1	0.4	2
Cannabinoid receptor 2 CHEMBL253	Ki	8.96	8.96	1.1	1
Cannabinoid receptor 1 CHEMBL3571	EC50	8.0	8.0	10.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	0.36	nM	9.44	Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)	9784115
Cannabinoid receptor 2	Ki	=	1.1	nM	8.96	Binding affinity to CB2 receptor	17521177
Cannabinoid receptor 1	Ki	=	1.75	nM	8.76	Binding affinity to CB1 receptor	17521177
Cannabinoid receptor 1	EC50	=	10.0	nM	8.0	Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor	16420041

PubMed	DOI	Target Context	# Activities
9784115	10.1021/jm9803875	Mus musculus	4
16420041	10.1021/jm0505157	Cannabinoid receptor 1	2
9784115	10.1021/jm9803875	Cannabinoid receptor 1	1
17521177	10.1021/jm0610705	Cannabinoid receptor 1	1
17521177	10.1021/jm0610705	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine