Compound Detail

CHEMBL525385

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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)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	CHEMBL525385
Phase	Preclinical
Structure Type	MOL
InChI Key	FBAPHDWTBAGCKW-LJDCWIOTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1571.9

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C64H118N34O13
MW	1571.87

Activity Summary

IC50 4 meas. best 8.27

Kd 2 meas. best 10.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Kd	10.68	10.68	0.0	1
Unchecked CHEMBL612545	Kd	9.59	9.59	0.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	8.27	8.27	5.3	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.98	7.98	10.5	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	7.84	7.84	14.6	1
Unchecked CHEMBL612545	IC50	6.12	6.12	758.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Kd	=	0.021	nM	10.68	Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by...	22521647
Unchecked	Kd	=	0.26	nM	9.59	Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc...	22521647
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	5.32	nM	8.27	Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt...	19143565
Rho-associated protein kinase 2	IC50	=	10.47	nM	7.98	Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by...	22521647
RAC-gamma serine/threonine-protein kinase	IC50	=	14.6	nM	7.84	Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl...	19143565
Unchecked	IC50	=	758.58	nM	6.12	Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc...	22521647

Literature References

PubMed	DOI	Target Context	# Activities
19143565	10.1021/jm800797n	cAMP-dependent protein kinase catalytic subunit alpha	3
22521647	10.1016/j.bmcl.2012.03.101	Unchecked	3
19143565	10.1021/jm800797n	Rho-associated protein kinase 2	2
19143565	10.1021/jm800797n	Protein kinase C beta type	2
22521647	10.1016/j.bmcl.2012.03.101	Rho-associated protein kinase 2	2
19143565	10.1021/jm800797n	RAC-gamma serine/threonine-protein kinase	2
19143565	10.1021/jm800797n	5'-AMP-activated protein kinase subunit gamma-1	1
19143565	10.1021/jm800797n	Aurora kinase A	1
19143565	10.1021/jm800797n	Calcium/calmodulin-dependent protein kinase type 1D	1
19143565	10.1021/jm800797n	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
19143565	10.1021/jm800797n	Calcium/calmodulin-dependent protein kinase type II subunit beta	1
19143565	10.1021/jm800797n	CDK2/Cyclin A1	1
19143565	10.1021/jm800797n	Serine/threonine-protein kinase Chk1	1
19143565	10.1021/jm800797n	Serine/threonine-protein kinase Chk2	1
19143565	10.1021/jm800797n	Casein kinase I isoform alpha	1
19143565	10.1021/jm800797n	Death-associated protein kinase 3	1
19143565	10.1021/jm800797n	Glycogen synthase kinase-3 alpha	1
19143565	10.1021/jm800797n	5'-AMP-activated protein kinase subunit beta-1	1
19143565	10.1021/jm800797n	Maternal embryonic leucine zipper kinase	1
19143565	10.1021/jm800797n	Ribosomal protein S6 kinase alpha-5	1

Data from ChEMBL 36 via Core Engine