Compound Detail

CHEMBL3342379

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CNc1nc(NCc2ccc(NC(C)=O)cc2F)cc(-c2ccccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342379
Phase	Preclinical
Structure Type	MOL
InChI Key	HHYRNIOVCYHYQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

3.29

ALogP

HBA

HBD

91.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 39 CHEMBL3091266	EC50	9.46	9.23	0.3	2
Protein Gpr39 CHEMBL3091267	EC50	9.22	9.22	0.6	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.4	7.4	40.0	1
Unchecked CHEMBL612545	EC50	6.7	6.7	200.0	1

Parameter	Value	Units	Species
CL	25.9	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 39	EC50	=	0.35	nM	9.46	Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay	25313322
Protein Gpr39	EC50	=	0.6	nM	9.22	Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay	25313322
G-protein coupled receptor 39	EC50	=	1.0	nM	9.0	Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay	25313322
NON-PROTEIN TARGET	EC50	=	40.0	nM	7.4	Protection against cytokine-induced cell death in rat INS-1E cells assessed as c...	25313322
Unchecked	EC50	=	200.0	nM	6.7	Induction of GLP1 secretion in mouse STC1 cells incubated for 2 hrs by fluoresce...	25313322

PubMed	DOI	Target Context	# Activities
25313322	10.1021/ml500240d	G-protein coupled receptor 39	4
25313322	10.1021/ml500240d	Unchecked	2
25313322	10.1021/ml500240d	Liver microsome	1
25313322	10.1021/ml500240d	Protein Gpr39	1
25313322	10.1021/ml500240d	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine