Compound Detail

CHEMBL4070100

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CCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070100
Phase	Preclinical
Structure Type	MOL
InChI Key	FJHLPXVADZHKER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

4.29

ALogP

HBA

HBD

84.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.5

EC50 1 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	7.5	7.5	32.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.96	6.96	110.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.24	5.24	5700.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-adrenergic receptor kinase 1	IC50	=	32.0	nM	7.5	Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi...	28699740
Rho-associated protein kinase 2	IC50	=	110.0	nM	6.96	Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ...	28699740
Protein kinase C alpha type	IC50	=	5700.0	nM	5.24	Inhibition of human PKCalpha active using MBP as substrate after 60 mins in pres...	28699740
Beta-adrenergic receptor kinase 1	EC50	=	26000.0	nM	4.58	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