Compound Detail

CHEMBL3729453

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NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3729453
Phase	Preclinical
Structure Type	MOL
InChI Key	FENQBUSSSWWVGH-DJKKODMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.3

MW (Da)

0.74

ALogP

HBA

HBD

109.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.0

IC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor kinase 3 CHEMBL1075166	Ki	8.0	8.0	10.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	Ki	8.0	8.0	10.0	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	7.0	7.0	100.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	6.82	6.11	150.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor kinase 3	Ki	=	10.0	nM	8.0	Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay	-
Beta-adrenergic receptor kinase 1	Ki	=	10.0	nM	8.0	Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay	-
G protein-coupled receptor kinase 5	Ki	=	100.0	nM	7.0	Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay	-
Beta-adrenergic receptor kinase 1	IC50	=	150.0	nM	6.82	Inhibition of GRK2 in human U2OS cells assessed as inhibition of morphine-induce...	-
Beta-adrenergic receptor kinase 1	IC50	=	4000.0	nM	5.4	Inhibition of GRK2 in human U2OS cells assessed as inhibition of isoproterenol-i...	-

Data from ChEMBL 36 via Core Engine