Compound Detail

CHEMBL496770

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Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496770
Phase	Preclinical
Structure Type	MOL
InChI Key	JHPCUAOEZFKOGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.8

MW (Da)

6.26

ALogP

HBA

HBD

58.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.77

IC50 1 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	Ki	8.77	8.45	1.7	2
Cannabinoid receptor 1 CHEMBL3571	Ki	8.44	8.44	3.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.57	5.57	2700.0	1

Parameter	Value	Units	Species
CL	4100.0	mL.min-1.kg-1	Rattus norvegicus
CL	1700.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	1.7	nM	8.77	Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S...	19102698
Cannabinoid receptor 1	Ki	=	3.6	nM	8.44	Displacement of [3H]SR141716A from CB1 receptor in rat brain	19102698
Cannabinoid receptor 1	Ki	=	7.4	nM	8.13	Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells	19102698
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2700.0	nM	5.57	Inhibition of human ERG	19102698

PubMed	DOI	Target Context	# Activities
19102698	10.1021/jm8012932	No relevant target	3
19102698	10.1021/jm8012932	Cannabinoid receptor 1	3
19102698	10.1021/jm8012932	Liver microsomes	2
19102698	10.1021/jm8012932	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine