Compound Detail

CHEMBL1079295

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Nc1nonc1-c1nc2ccccc2n1C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1079295
Phase	Preclinical
Structure Type	MOL
InChI Key	VHQHJGLYTLVYKC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

2.78

ALogP

HBA

HBD

82.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.89	7.89	13.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.68	6.68	210.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.47	6.47	340.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.14	6.14	720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase beta-1	Ki	=	13.0	nM	7.89	Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the pr...	19632115
Glycogen synthase kinase-3 beta	Ki	=	210.0	nM	6.68	Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the...	19632115
Rho-associated protein kinase 1	Ki	=	340.0	nM	6.47	Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the pre...	19632115
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	720.0	nM	6.14	Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the ...	19632115

PubMed	DOI	Target Context	# Activities
19632115	10.1016/j.bmcl.2009.07.022	Ribosomal protein S6 kinase beta-1	1
19632115	10.1016/j.bmcl.2009.07.022	cAMP-dependent protein kinase catalytic subunit alpha	1
19632115	10.1016/j.bmcl.2009.07.022	Glycogen synthase kinase-3 beta	1
19632115	10.1016/j.bmcl.2009.07.022	Rho-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine