Compound Detail

CHEMBL4456539

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COc1cc(NC(=O)/C=C/CN(C)C)ccc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456539
Phase	Preclinical
Structure Type	MOL
InChI Key	WGHMALGADCSSKX-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

3.61

ALogP

HBA

HBD

150.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	6.52	6.4067	300.0	3
Beta-adrenergic receptor kinase 1 CHEMBL3711550	IC50	6.17	6.17	680.0	1
Rhodopsin kinase GRK1 CHEMBL3879860	IC50	6.12	6.12	760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor kinase 5	IC50	=	300.0	nM	6.52	Inhibition of human GRK5 using tubulin as substrate measured after 30 mins by [g...	31857838
G protein-coupled receptor kinase 5	IC50	=	350.0	nM	6.46	Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [g...	31857838
G protein-coupled receptor kinase 5	IC50	=	570.0	nM	6.24	Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [ga...	31857838
Beta-adrenergic receptor kinase 1	IC50	=	680.0	nM	6.17	Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [ga...	31857838
Rhodopsin kinase GRK1	IC50	=	760.0	nM	6.12	Inhibition of bovine GRK1 using tubulin as substrate measured after 4 hrs by [ga...	31857838

PubMed	DOI	Target Context	# Activities
31857838	10.1021/acsmedchemlett.9b00365	G protein-coupled receptor kinase 5	3
31857838	10.1021/acsmedchemlett.9b00365	Rhodopsin kinase GRK1	1
31857838	10.1021/acsmedchemlett.9b00365	Beta-adrenergic receptor kinase 1	1
31857838	10.1021/acsmedchemlett.9b00365	Unchecked	1

Data from ChEMBL 36 via Core Engine