Compound Detail

CHEMBL1259057

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1259057
Phase	Preclinical
Structure Type	MOL
InChI Key	HSPRBOLWMKWUJJ-RTBURBONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.4

MW (Da)

6.39

ALogP

HBA

HBD

46.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	Ki	8.63	8.63	2.3	2
Cannabinoid receptor 2 CHEMBL253	Ki	8.23	8.23	5.9	1
Cannabinoid receptor 2 CHEMBL5373	Ki	8.12	8.12	7.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	2.33	nM	8.63	Displacement of [3H]CP55940 from rat brain CB1 receptor	20925434
Cannabinoid receptor 1	Ki	=	2.33	nM	8.63	Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radi...	35051750
Cannabinoid receptor 2	Ki	=	5.88	nM	8.23	Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells	20925434
Cannabinoid receptor 2	Ki	=	7.56	nM	8.12	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