Compound Detail

CHEMBL1259018

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CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1259018
Phase	Preclinical
Structure Type	MOL
InChI Key	XWOALABETOECQQ-WOJBJXKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.6

MW (Da)

6.41

ALogP

HBA

HBD

46.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	Ki	9.08	9.08	0.8	2
Cannabinoid receptor 2 CHEMBL253	Ki	7.92	7.92	11.9	1
Cannabinoid receptor 2 CHEMBL5373	Ki	7.86	7.86	13.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	0.84	nM	9.08	Displacement of [3H]CP55940 from rat brain CB1 receptor	20925434
Cannabinoid receptor 1	Ki	=	0.84	nM	9.08	Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radi...	35051750
Cannabinoid receptor 2	Ki	=	11.9	nM	7.92	Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells	20925434
Cannabinoid receptor 2	Ki	=	13.7	nM	7.86	Displacement of [3H]CP55940 from mouse spleen CB2 receptor	20925434

PubMed	DOI	Target Context	# Activities
20925434	10.1021/jm100641g	Cannabinoid receptor 2	2
20925434	10.1021/jm100641g	Cannabinoid receptor 1	1
20925434	10.1021/jm100641g	Unchecked	1
35051750	10.1016/j.ejmech.2021.114027	Cannabinoid receptor 1	1

Data from ChEMBL 36 via Core Engine