Compound Detail

CHEMBL5092369

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O=C(NCCc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5092369
Phase	Preclinical
Structure Type	MOL
InChI Key	IDXGOFSJODBRFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.8

MW (Da)

4.72

ALogP

HBA

HBD

41.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	IC50	7.54	6.5333	28.8	3
Cannabinoid receptor 1 CHEMBL3037	IC50	6.12	6.12	758.6	1

Parameter	Value	Units	Species
CL	90.0	mL.min-1.g-1	Rattus norvegicus
T1/2	0.2583	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	IC50	=	28.84	nM	7.54	Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 c...	34929081
Cannabinoid receptor 1	IC50	=	676.08	nM	6.17	Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK...	34929081
Cannabinoid receptor 1	IC50	=	758.58	nM	6.12	Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 ce...	34929081
Cannabinoid receptor 1	IC50	=	1288.25	nM	5.89	Allosteric antagonist activity against human CB1 receptor expressed in HEK293 ce...	34929081

PubMed	DOI	Target Context	# Activities
34929081	10.1021/acs.jmedchem.1c01432	ADMET	7
34929081	10.1021/acs.jmedchem.1c01432	Cannabinoid receptor 1	5
34929081	10.1021/acs.jmedchem.1c01432	Cannabinoid receptor 2	2
34929081	10.1021/acs.jmedchem.1c01432	No relevant target	1

Data from ChEMBL 36 via Core Engine