Compound Detail

CHEMBL501706

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N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501706
Phase	Preclinical
Structure Type	MOL
InChI Key	KBPRRDJOCKWMHQ-IQOPSHNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.6

MW (Da)

-3.06

ALogP

HBA

HBD

282.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.79

Kd 2 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Kd	7.05	7.05	89.7	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Kd	6.6	6.6	249.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	5.79	5.79	1610.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Kd	=	89.7	nM	7.05	Binding affinity to ROCK2 by fluorescence polarization assay	19143565
cAMP-dependent protein kinase catalytic subunit alpha	Kd	=	249.0	nM	6.6	Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass...	19143565
RAC-gamma serine/threonine-protein kinase	IC50	=	1610.0	nM	5.79	Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl...	19143565
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	2100.0	nM	5.68	Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt...	19143565

PubMed	DOI	Target Context	# Activities
19143565	10.1021/jm800797n	cAMP-dependent protein kinase catalytic subunit alpha	2
19143565	10.1021/jm800797n	Rho-associated protein kinase 2	1
19143565	10.1021/jm800797n	RAC-gamma serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine