Compound Detail

CHEMBL481545

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CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481545
Phase	Preclinical
Structure Type	MOL
InChI Key	DSPGFBKVTVUENE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

3.35

ALogP

HBA

HBD

79.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	IC50	7.1	7.1	79.0	1
Unchecked CHEMBL612545	IC50	5.14	5.14	7316.0	1

Parameter	Value	Units	Species
CL	61.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	100.0	nM	Rattus norvegicus
F	27.0	%	Rattus norvegicus
T1/2	0.9333	hr	Homo sapiens
T1/2	1.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase MRCK alpha	IC50	=	79.0	nM	7.1	Inhibition of MRCKalpha	18990570
Unchecked	IC50	=	7316.0	nM	5.14	Inhibition of PKA	18990570

PubMed	DOI	Target Context	# Activities
18990570	10.1016/j.bmcl.2008.10.080	Rattus norvegicus	5
18990570	10.1016/j.bmcl.2008.10.080	Rho-associated protein kinase 2	2
18990570	10.1016/j.bmcl.2008.10.080	Unchecked	2
18990570	10.1016/j.bmcl.2008.10.080	Liver microsomes	1
18990570	10.1016/j.bmcl.2008.10.080	RAC-alpha serine/threonine-protein kinase	1
18990570	10.1016/j.bmcl.2008.10.080	Serine/threonine-protein kinase MRCK alpha	1
18990570	10.1016/j.bmcl.2008.10.080	Mitogen-activated protein kinase 10	1

Data from ChEMBL 36 via Core Engine