Compound Detail

CHEMBL443842

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CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443842
Phase	Preclinical
Structure Type	MOL
InChI Key	VZQYVNIVEHUAAG-UZYVYHOESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.7

MW (Da)

6.44

ALogP

HBA

HBD

15.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	9.1	9.1	0.8	1
Cannabinoid receptor 2 CHEMBL5373	Ki	8.92	8.92	1.2	1
Cannabinoid receptor 1 CHEMBL3037	Ki	7.1	7.1	80.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	6.91	6.91	122.0	1

Parameter	Value	Units	Species
AUC	3200.0	ng.hr.mL-1	Rattus norvegicus
CL	18.6	mL.min-1.kg-1	Rattus norvegicus
CL	38.2	mL.min-1.kg-1	Rattus norvegicus
F	32.0	%	Rattus norvegicus
F	24.0	%	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	0.8	nM	9.1	Binding affinity to human CB2 receptor	17531479
Cannabinoid receptor 2	Ki	=	1.2	nM	8.92	Binding affinity to mouse CB2 receptor	17531479
Cannabinoid receptor 1	Ki	=	80.0	nM	7.1	Binding affinity to mouse CB1 receptor	17531479
Cannabinoid receptor 1	Ki	=	122.0	nM	6.91	Binding affinity to human CB1 receptor	17531479

PubMed	DOI	Target Context	# Activities
17531479	10.1016/j.bmcl.2007.04.099	Rattus norvegicus	6
17531479	10.1016/j.bmcl.2007.04.099	Mus musculus	4
17531479	10.1016/j.bmcl.2007.04.099	Cannabinoid receptor 2	2
17531479	10.1016/j.bmcl.2007.04.099	Cannabinoid receptor 1	2

Data from ChEMBL 36 via Core Engine