Compound Detail

CHEMBL4087337

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COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087337
Phase	Preclinical
Structure Type	MOL
InChI Key	IOJLBZJSULGZLY-CHHVJCJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

2.72

ALogP

HBA

HBD

76.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17B CHEMBL3980	IC50	6.6	6.6	250.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.29	6.29	510.0	1
Aurora kinase A CHEMBL4722	IC50	5.98	5.98	1050.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.66	5.66	2190.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.52	5.52	3050.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	5.3	5.3	5030.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.28	5.28	5300.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	5.24	5.24	5810.0	1
Death-associated protein kinase 2 CHEMBL3123	IC50	5.2	5.2	6340.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	5.05	5.05	8840.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	4.92	4.92	12150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17B	IC50	=	250.0	nM	6.6	Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation ...	28249207
Angiopoietin-1 receptor	IC50	=	510.0	nM	6.29	Inhibition of human TEK	28249207
Aurora kinase A	IC50	=	1050.0	nM	5.98	Inhibition of human AURORA-A	28249207
Tyrosine-protein kinase ITK/TSK	IC50	=	2190.0	nM	5.66	Inhibition of human ITK	28249207
Tyrosine-protein kinase Blk	IC50	=	3050.0	nM	5.52	Inhibition of human BLK	28249207
Tyrosine-protein kinase BTK	IC50	=	5030.0	nM	5.3	Inhibition of human BTK	28249207
Glycogen synthase kinase-3 beta	IC50	=	5300.0	nM	5.28	Inhibition of human GSK3beta	28249207
Serine/threonine-protein kinase 17A	IC50	=	5810.0	nM	5.24	Inhibition of human DRAK1	28249207
Death-associated protein kinase 2	IC50	=	6340.0	nM	5.2	Inhibition of human DAPK2	28249207
Cyclin-dependent kinase 5	IC50	=	8840.0	nM	5.05	Inhibition of human CDK5	28249207
Death-associated protein kinase 3	IC50	=	12150.0	nM	4.92	Inhibition of human DAPK3	28249207

PubMed	DOI	Target Context	# Activities
28249207	10.1016/j.ejmech.2017.02.048	Unchecked	5
28249207	10.1016/j.ejmech.2017.02.048	INS1	3
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase JAK3	1
28249207	10.1016/j.ejmech.2017.02.048	Cyclin-dependent kinase 4	1
28249207	10.1016/j.ejmech.2017.02.048	Cyclin-dependent kinase 2	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase BTK	1
28249207	10.1016/j.ejmech.2017.02.048	Epidermal growth factor receptor	1
28249207	10.1016/j.ejmech.2017.02.048	Aurora kinase A	1
28249207	10.1016/j.ejmech.2017.02.048	RAC-alpha serine/threonine-protein kinase	1
28249207	10.1016/j.ejmech.2017.02.048	Serine/threonine-protein kinase Chk1	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase SYK	1
28249207	10.1016/j.ejmech.2017.02.048	Serine/threonine-protein kinase 17B	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase JAK2	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase JAK1	1
28249207	10.1016/j.ejmech.2017.02.048	Angiopoietin-1 receptor	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase ITK/TSK	1
28249207	10.1016/j.ejmech.2017.02.048	Tyrosine-protein kinase Blk	1
28249207	10.1016/j.ejmech.2017.02.048	Death-associated protein kinase 3	1
28249207	10.1016/j.ejmech.2017.02.048	Death-associated protein kinase 2	1
28249207	10.1016/j.ejmech.2017.02.048	Death-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine