Compound Detail

CHEMBL4086046

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CCCn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086046
Phase	Preclinical
Structure Type	MOL
InChI Key	NVEGMPXYWCBLOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.5

MW (Da)

4.71

ALogP

HBA

HBD

97.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.72

EC50 1 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	8.72	8.72	1.9	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.85	6.85	140.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.92	5.92	1200.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-adrenergic receptor kinase 1	IC50	=	1.9	nM	8.72	Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi...	28699740
Rho-associated protein kinase 2	IC50	=	140.0	nM	6.85	Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ...	28699740
Protein kinase C alpha type	IC50	=	1200.0	nM	5.92	Inhibition of human PKCalpha active using MBP as substrate after 60 mins in pres...	28699740
Beta-adrenergic receptor kinase 1	EC50	=	3000.0	nM	5.52	Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-sti...	28699740

PubMed	DOI	Target Context	# Activities
28699740	10.1021/acs.jmedchem.7b00443	Beta-adrenergic receptor kinase 1	2
28699740	10.1021/acs.jmedchem.7b00443	Rho-associated protein kinase 2	1
28699740	10.1021/acs.jmedchem.7b00443	Protein kinase C alpha type	1
28699740	10.1021/acs.jmedchem.7b00443	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine