Compound Detail

CHEMBL495766

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495766
Phase	Preclinical
Structure Type	MOL
InChI Key	OXBCCGHEGGYYRL-MEQWQQMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

-1.81

ALogP

HBA

HBD

191.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 5.66

IC50 1 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Kd	5.66	5.66	2180.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	5.35	5.35	4480.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit alpha	Kd	=	2180.0	nM	5.66	Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass...	19143565
Rho-associated protein kinase 2	Kd	=	4480.0	nM	5.35	Binding affinity to ROCK2 by fluorescence polarization assay	19143565
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	26000.0	nM	4.58	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