Compound Detail

CHEMBL484929

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CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL484929
Phase	Preclinical
Structure Type	MOL
InChI Key	FJMQJSUOOGOWBD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.3

MW (Da)

5.34

ALogP

HBA

HBD

47.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.26

Ki 4 meas. best 9.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	Ki	9.09	9.045	0.8	4
Glucose-dependent insulinotropic receptor CHEMBL5652	EC50	6.26	6.26	553.2	1
Alpha-2A adrenergic receptor CHEMBL1867	EC50	5.97	5.97	1060.0	1
Free fatty acid receptor 4 CHEMBL5339	EC50	5.92	5.92	1210.3	1
Type-1 angiotensin II receptor CHEMBL227	EC50	5.9	5.9	1259.4	1
Beta-2 adrenergic receptor CHEMBL210	EC50	5.84	5.84	1438.2	1
Adhesion G-protein coupled receptor F1 CHEMBL4523872	EC50	5.69	5.69	2041.8	1
Glucagon-like peptide 1 receptor CHEMBL1784	EC50	5.64	5.64	2265.2	1
CX3C chemokine receptor 1 CHEMBL4843	EC50	4.75	4.75	17564.2	1

Parameter	Value	Units	Species
AUC	170.0	-	Rattus norvegicus
CL	8.0	mL.min-1.kg-1	Homo sapiens
F	42.0	%	Rattus norvegicus
F	51.0	%	Rattus norvegicus
T1/2	3.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	0.82	nM	9.09	Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as i...	19351113
Cannabinoid receptor 1	Ki	=	0.82	nM	9.09	Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as ...	24900484
Cannabinoid receptor 1	Ki	=	1.0	nM	9.0	Binding affinity to CB1 receptor	19351113
Cannabinoid receptor 1	Ki	=	1.0	nM	9.0	Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells ...	24900484
Glucose-dependent insulinotropic receptor	EC50	=	553.25	nM	6.26	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119	-
Alpha-2A adrenergic receptor	EC50	=	1060.0	nM	5.97	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A	-
Free fatty acid receptor 4	EC50	=	1210.33	nM	5.92	GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4	-
Type-1 angiotensin II receptor	EC50	=	1259.37	nM	5.9	GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1	-
Beta-2 adrenergic receptor	EC50	=	1438.21	nM	5.84	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2	-
Adhesion G-protein coupled receptor F1	EC50	=	2041.85	nM	5.69	GPCR PRESTO-Tango dose-response in agonist mode with target: ADGRF1	-
Glucagon-like peptide 1 receptor	EC50	=	2265.15	nM	5.64	GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R	-
CX3C chemokine receptor 1	EC50	=	17564.2	nM	4.75	GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	HEK-293T	304
19351113	10.1021/jm900255t	Rattus norvegicus	9
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	8
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	8
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	8
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	8
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	8
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	8
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	8
-	10.6019/CHEMBL5058564	Fibroblast	8
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	8
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	8
-	10.6019/CHEMBL5209801	Apelin receptor	8
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	8
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	8

Data from ChEMBL 36 via Core Engine