Compound Detail

CHEMBL4242964

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4242964
Phase	Preclinical
Structure Type	MOL
InChI Key	QJNSDEODLVTHLR-WGCRICIGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.5

MW (Da)

5.49

ALogP

HBA

HBD

51.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.6

EC50 1 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	EC50	9.15	9.15	0.7	1
Cannabinoid receptor 2 CHEMBL5373	Ki	8.6	8.6	2.5	1
Cannabinoid receptor 1 CHEMBL3571	Ki	8.39	8.39	4.1	1
Cannabinoid receptor 2 CHEMBL253	Ki	8.01	8.01	9.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	EC50	=	0.7	nM	9.15	Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells asses...	30122284
Cannabinoid receptor 2	Ki	=	2.5	nM	8.6	Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H...	30122284
Cannabinoid receptor 1	Ki	=	4.1	nM	8.39	Displacement of [3H]CP-55,940 from rat brain Cb1 receptor	30122284
Cannabinoid receptor 2	Ki	=	9.7	nM	8.01	Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H...	30122284

PubMed	DOI	Target Context	# Activities
30122284	10.1016/j.bmc.2018.08.003	Cannabinoid receptor 2	3
30122284	10.1016/j.bmc.2018.08.003	Cannabinoid receptor 1	3

Data from ChEMBL 36 via Core Engine