Compound Detail

CHEMBL498924

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C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498924
Phase	Preclinical
Structure Type	MOL
InChI Key	IZLPTBRLODRSPG-BLQNYSDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

872.0

MW (Da)

-2.44

ALogP

HBA

HBD

402.2

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.62

Kd 2 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Kd	8.74	8.74	1.8	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	8.62	8.62	2.4	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	7.68	7.68	21.1	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	6.73	6.73	187.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit alpha	Kd	=	1.8	nM	8.74	Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass...	19143565
RAC-gamma serine/threonine-protein kinase	IC50	=	2.38	nM	8.62	Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl...	19143565
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	21.1	nM	7.68	Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt...	19143565
Rho-associated protein kinase 2	Kd	=	187.0	nM	6.73	Binding affinity to ROCK2 by fluorescence polarization assay	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