Compound Detail

CHEMBL111335

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N#CN/C(=N\C1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111335
Phase	Preclinical
Structure Type	MOL
InChI Key	LNKKVEQPJVPSTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.3

MW (Da)

4.51

ALogP

HBA

HBD

60.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.91

EC50 1 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	IC50	5.91	5.05	1240.0	2
Beta-TC3 CHEMBL614063	IC50	5.33	5.33	4700.0	1
Beta-TC6 CHEMBL614357	IC50	5.26	5.26	5450.0	1
HepG2 CHEMBL395	EC50	4.98	4.98	10400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	1240.0	nM	5.91	Inhibitory effect on insulin release from rat islets	15163199
Beta-TC3	IC50	=	4700.0	nM	5.33	Ability to repolarize beta-TC3 cell membrane potential	15163199
Beta-TC6	IC50	=	5450.0	nM	5.26	In vitro ability to inhibit glucose stimulated insulin release in beta-TC6 cells...	15163199
HepG2	EC50	=	10400.0	nM	4.98	Effective concentration required for stimulation of glucose utilization in Hepat...	15163199
Rattus norvegicus	IC50	=	65000.0	nM	4.19	Efficacy to inhibit insulin release from rat islets	15163199

PubMed	DOI	Target Context	# Activities
15163199	10.1021/jm031018y	Rattus norvegicus	3
15163199	10.1021/jm031018y	Beta-TC6	2
15163199	10.1021/jm031018y	Beta-TC3	2
15163199	10.1021/jm031018y	HepG2	2
15163199	10.1021/jm031018y	A10	1

Data from ChEMBL 36 via Core Engine