Compound Detail

CHEMBL232116

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CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL232116
Phase	Preclinical
Structure Type	MOL
InChI Key	QTNJPJCYFWXXDA-QOCHGBHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.7

MW (Da)

6.20

ALogP

HBA

HBD

15.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	9.7	9.7	0.2	1
Cannabinoid receptor 2 CHEMBL5373	Ki	9.15	9.15	0.7	1
Cannabinoid receptor 1 CHEMBL3037	Ki	8.22	8.22	6.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	7.82	7.82	15.0	1

Parameter	Value	Units	Species
AUC	1500.0	ng.hr.mL-1	Rattus norvegicus
CL	19.1	mL.min-1.kg-1	Rattus norvegicus
CL	23.3	mL.min-1.kg-1	Rattus norvegicus
F	44.0	%	Rattus norvegicus
F	7.0	%	Rattus norvegicus
T1/2	4.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	0.2	nM	9.7	Binding affinity to human CB2 receptor	17531479
Cannabinoid receptor 2	Ki	=	0.7	nM	9.15	Binding affinity to mouse CB2 receptor	17531479
Cannabinoid receptor 1	Ki	=	6.0	nM	8.22	Binding affinity to mouse CB1 receptor	17531479
Cannabinoid receptor 1	Ki	=	15.0	nM	7.82	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