Compound Detail

CHEMBL518803

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c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL518803
Phase	Preclinical
Structure Type	MOL
InChI Key	CZUVMGAHFHQKLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

4.98

ALogP

HBA

HBD

66.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.92	5.92	1200.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.89	5.89	1300.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.82	5.82	1500.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.82	5.82	1500.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.72	5.72	1900.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.68	5.68	2100.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.51	5.51	3100.0	1
Insulin receptor CHEMBL1981	IC50	5.16	5.16	6950.0	1
Aurora kinase A CHEMBL4722	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	1200.0	nM	5.92	Inhibition of VEGFR2 by virtual HTS assay	19211246
Epidermal growth factor receptor	IC50	=	1300.0	nM	5.89	Inhibition of EGFR by virtual HTS assay	19211246
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1500.0	nM	5.82	Inhibition of Src by virtual HTS assay	19211246
Insulin-like growth factor 1 receptor	IC50	=	1500.0	nM	5.82	Inhibition of IGF1R by virtual HTS assay	19211246
Angiopoietin-1 receptor	IC50	=	1900.0	nM	5.72	Inhibition of TIE2 by virtual HTS assay	19211246
Vascular endothelial growth factor receptor 3	IC50	=	2100.0	nM	5.68	Inhibition of VEGFR3 by virtual HTS assay	19211246
Receptor tyrosine-protein kinase erbB-2	IC50	=	3100.0	nM	5.51	Inhibition of ErbB2 by virtual HTS assay	19211246
Insulin receptor	IC50	=	6950.0	nM	5.16	Inhibition of insulin receptor by virtual HTS assay	19211246
Aurora kinase A	IC50	=	8000.0	nM	5.1	Inhibition of Aurora A by virtual HTS assay	19211246

PubMed	DOI	Target Context	# Activities
19211246	10.1016/j.bmcl.2009.01.054	Aurora kinase B	1
19211246	10.1016/j.bmcl.2009.01.054	Aurora kinase A	1
19211246	10.1016/j.bmcl.2009.01.054	Insulin receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Receptor tyrosine-protein kinase erbB-2	1
19211246	10.1016/j.bmcl.2009.01.054	Vascular endothelial growth factor receptor 3	1
19211246	10.1016/j.bmcl.2009.01.054	Angiopoietin-1 receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Proto-oncogene tyrosine-protein kinase Src	1
19211246	10.1016/j.bmcl.2009.01.054	Insulin-like growth factor 1 receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Epidermal growth factor receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine