Compound Detail

CHEMBL120889

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CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120889
Phase	Preclinical
Structure Type	MOL
InChI Key	OSHWPCDXHKYMLM-FARPMTRTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.6

MW (Da)

6.66

ALogP

HBA

HBD

49.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.72

EC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor CHEMBL2111385	Ki	8.72	7.77	1.9	2
Cannabinoid receptor 1 CHEMBL3037	Ki	8.15	8.15	7.0	1
Mus musculus CHEMBL375	EC50	7.22	7.22	59.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor	Ki	=	1.9	nM	8.72	Binding affinity towards cannabinoid receptor using [3H]CP-55940 as radioligand ...	9357529
Cannabinoid receptor 1	Ki	=	7.0	nM	8.15	Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl ...	9357528
Mus musculus	EC50	=	59.7	nM	7.22	Effective concentration that causes twitch inhibition in a mouse vas deferens as...	9357529
Cannabinoid receptor	Ki	=	153.0	nM	6.82	Binding affinity towards cannabinoid receptor using [3H]SR-141,716A as radioliga...	9357529

PubMed	DOI	Target Context	# Activities
9357529	10.1021/jm9702950	Mus musculus	10
9357528	10.1021/jm970212f	Mus musculus	4
9357529	10.1021/jm9702950	Cannabinoid receptor	2
9357528	10.1021/jm970212f	Cannabinoid receptor 1	1

Data from ChEMBL 36 via Core Engine