Compound Detail

CHEMBL596087

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COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596087
Phase	Preclinical
Structure Type	MOL
InChI Key	MZWALFBOTNMRTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.7

MW (Da)

5.98

ALogP

HBA

HBD

75.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.5	7.5	32.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.5	7.5	32.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	7.17	7.17	68.0	1
Aurora kinase A CHEMBL4722	IC50	6.64	6.64	230.0	1
Aurora kinase B CHEMBL2185	IC50	6.58	6.58	260.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.46	6.46	350.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.82	5.82	1500.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	32.0	nM	7.5	Inhibition of wild type EGF-R by microplate scintillation counting	19692247
Receptor tyrosine-protein kinase erbB-2	IC50	=	32.0	nM	7.5	Inhibition of ERBB2 by microplate scintillation counting	19692247
Angiopoietin-1 receptor	IC50	=	68.0	nM	7.17	Inhibition of TIE2 by microplate scintillation counting	19692247
Aurora kinase A	IC50	=	230.0	nM	6.64	Inhibition of Aurora-A by microplate scintillation counting	19692247
Aurora kinase B	IC50	=	260.0	nM	6.58	Inhibition of Aurora-B by microplate scintillation counting	19692247
Vascular endothelial growth factor receptor 2	IC50	=	350.0	nM	6.46	Inhibition of VEGFR2 by microplate scintillation counting	19692247
Vascular endothelial growth factor receptor 3	IC50	=	1500.0	nM	5.82	Inhibition of VEGFR3 by microplate scintillation counting	19692247
Platelet-derived growth factor receptor beta	IC50	=	7900.0	nM	5.1	Inhibition of PDGFRbeta by microplate scintillation counting	19692247

PubMed	DOI	Target Context	# Activities
19692247	10.1016/j.bmc.2009.07.047	Aurora kinase A	1
19692247	10.1016/j.bmc.2009.07.047	Aurora kinase B	1
19692247	10.1016/j.bmc.2009.07.047	Epidermal growth factor receptor	1
19692247	10.1016/j.bmc.2009.07.047	Vascular endothelial growth factor receptor 2	1
19692247	10.1016/j.bmc.2009.07.047	Angiopoietin-1 receptor	1
19692247	10.1016/j.bmc.2009.07.047	Receptor tyrosine-protein kinase erbB-2	1
19692247	10.1016/j.bmc.2009.07.047	Platelet-derived growth factor receptor beta	1
19692247	10.1016/j.bmc.2009.07.047	Vascular endothelial growth factor receptor 3	1

Data from ChEMBL 36 via Core Engine