Compound Detail

CHEMBL451523

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COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451523
Phase	Preclinical
Structure Type	MOL
InChI Key	KLPFPTSVYVEKOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

617.8

MW (Da)

6.06

ALogP

HBA

HBD

121.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	8.52	8.52	3.0	1
THP-1 CHEMBL614245	IC50	8.0	8.0	10.0	1
Blood CHEMBL613416	IC50	7.34	7.34	46.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.32	6.32	480.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.06	6.06	880.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.62	5.62	2400.0	1
Unchecked CHEMBL612545	IC50	5.52	5.24	3000.0	3
Ephrin type-A receptor 3 CHEMBL4954	IC50	5.5	5.5	3200.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	5.28	5.28	5200.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.27	5.27	5400.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.19	5.19	6400.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	IC50	=	3.0	nM	8.52	Inhibition of JNK2alpha2 by by exchange curve binding kinetic analysis	19356929
THP-1	IC50	=	10.0	nM	8.0	Inhibition of LPS-induced TNFalpha production in human THP1 cells	19356929
Blood	IC50	=	46.0	nM	7.34	Inhibition of LPS-induced TNFalpha production in human whole blood	19356929
Tyrosine-protein kinase ABL1	IC50	=	480.0	nM	6.32	Inhibition of Abl	19356929
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	880.0	nM	6.06	Inhibition of craf	19356929
Tyrosine-protein kinase Lyn	IC50	=	2400.0	nM	5.62	Inhibition of Lyn	19356929
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of VEGFR	19356929
Ephrin type-A receptor 3	IC50	=	3200.0	nM	5.5	Inhibition of HEK	19356929
Ephrin type-A receptor 2	IC50	=	5200.0	nM	5.28	Inhibition of ECK	19356929
Epidermal growth factor receptor	IC50	=	5400.0	nM	5.27	Inhibition of EGFR	19356929
RAC-alpha serine/threonine-protein kinase	IC50	=	6400.0	nM	5.19	Inhibition of PKBalpha/Akt1	19356929
Serine/threonine-protein kinase B-raf	IC50	=	7200.0	nM	5.14	Inhibition of bRaf	19356929
Unchecked	IC50	=	7700.0	nM	5.11	Inhibition of FGFR	19356929
Unchecked	IC50	=	8200.0	nM	5.09	Inhibition of pp60src	19356929

PubMed	DOI	Target Context	# Activities
19356929	10.1016/j.bmcl.2009.03.104	Unchecked	9
19356929	10.1016/j.bmcl.2009.03.104	Ribosomal protein S6 kinase alpha-3	2
19356929	10.1016/j.bmcl.2009.03.104	Tyrosine-protein kinase Lck	1
19356929	10.1016/j.bmcl.2009.03.104	RAC-alpha serine/threonine-protein kinase	1
19356929	10.1016/j.bmcl.2009.03.104	Cyclin-dependent kinase 1	1
19356929	10.1016/j.bmcl.2009.03.104	Casein kinase I isoform alpha	1
19356929	10.1016/j.bmcl.2009.03.104	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
19356929	10.1016/j.bmcl.2009.03.104	Glycogen synthase kinase-3 beta	1
19356929	10.1016/j.bmcl.2009.03.104	Hepatocyte growth factor receptor	1
19356929	10.1016/j.bmcl.2009.03.104	Insulin-like growth factor 1 receptor	1
19356929	10.1016/j.bmcl.2009.03.104	Insulin receptor	1
19356929	10.1016/j.bmcl.2009.03.104	Tyrosine-protein kinase JAK3	1
19356929	10.1016/j.bmcl.2009.03.104	Mitogen-activated protein kinase 8	1
19356929	10.1016/j.bmcl.2009.03.104	MAP kinase-activated protein kinase 2	1
19356929	10.1016/j.bmcl.2009.03.104	Dual specificity mitogen-activated protein kinase kinase 1	1
19356929	10.1016/j.bmcl.2009.03.104	Mitogen-activated protein kinase kinase kinase 14	1
19356929	10.1016/j.bmcl.2009.03.104	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
19356929	10.1016/j.bmcl.2009.03.104	Protein kinase C alpha type	1
19356929	10.1016/j.bmcl.2009.03.104	MAP kinase-activated protein kinase 5	1
19356929	10.1016/j.bmcl.2009.03.104	Focal adhesion kinase 1	1

Data from ChEMBL 36 via Core Engine