Compound Detail

CHEMBL4543927

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CCC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4543927
Phase	Preclinical
Structure Type	MOL
InChI Key	XNDRKIQOLYQDFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

3.90

ALogP

HBA

HBD

147.1

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	5.27	5.0833	5400.0	3
G protein-coupled receptor kinase 5 CHEMBL3879830	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor kinase 5	IC50	=	5400.0	nM	5.27	Inhibition of human GRK5 using tubulin as substrate measured after 30 mins by [g...	31857838
G protein-coupled receptor kinase 5	IC50	=	5900.0	nM	5.23	Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [g...	31857838
G protein-coupled receptor kinase 5	IC50	=	18000.0	nM	4.75	Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [ga...	31857838
G protein-coupled receptor kinase 5	IC50	=	100000.0	nM	4.0	Inhibition of bovine GRK5 C474S mutant using tubulin as substrate measured after...	31857838

PubMed	DOI	Target Context	# Activities
31857838	10.1021/acsmedchemlett.9b00365	G protein-coupled receptor kinase 5	5
31857838	10.1021/acsmedchemlett.9b00365	Unchecked	2
31857838	10.1021/acsmedchemlett.9b00365	Rhodopsin kinase GRK1	1
31857838	10.1021/acsmedchemlett.9b00365	Beta-adrenergic receptor kinase 1	1

Data from ChEMBL 36 via Core Engine