Compound Detail

CHEMBL460746

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O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460746
Phase	Preclinical
Structure Type	MOL
InChI Key	FRHDZWLQTMKUPC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

4.70

ALogP

HBA

HBD

117.4

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.72	6.72	190.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.55	6.55	280.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.51	6.51	310.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	6.21	6.21	610.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.16	6.16	700.0	1
Insulin receptor CHEMBL1981	IC50	6.05	6.05	900.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	6.05	6.05	900.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.52	5.52	3000.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	190.0	nM	6.72	Inhibition of Src by virtual HTS assay	19211246
Epidermal growth factor receptor	IC50	=	280.0	nM	6.55	Inhibition of EGFR by virtual HTS assay	19211246
Insulin-like growth factor 1 receptor	IC50	=	310.0	nM	6.51	Inhibition of IGF1R by virtual HTS assay	19211246
Ephrin type-B receptor 4	IC50	=	610.0	nM	6.21	Inhibition of EphB4 by virtual HTS assay	19211246
Cyclin-dependent kinase 2	IC50	=	700.0	nM	6.16	Inhibition of CDK2 by virtual HTS assay	19211246
Insulin receptor	IC50	=	900.0	nM	6.05	Inhibition of insulin receptor by virtual HTS assay	19211246
Focal adhesion kinase 1	IC50	=	900.0	nM	6.05	Inhibition of FAK by virtual HTS assay	19211246
Vascular endothelial growth factor receptor 3	IC50	=	1000.0	nM	6.0	Inhibition of VEGFR3 by virtual HTS assay	19211246
Platelet-derived growth factor receptor beta	IC50	=	1000.0	nM	6.0	Inhibition of PDGFRbeta by virtual HTS assay	19211246
Angiopoietin-1 receptor	IC50	=	3000.0	nM	5.52	Inhibition of TIE2 by virtual HTS assay	19211246
Vascular endothelial growth factor receptor 2	IC50	=	3000.0	nM	5.52	Inhibition of VEGFR2 by virtual HTS assay	19211246

PubMed	DOI	Target Context	# Activities
19211246	10.1016/j.bmcl.2009.01.054	Angiopoietin-1 receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Vascular endothelial growth factor receptor 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	Platelet-derived growth factor receptor beta	1
19211246	10.1016/j.bmcl.2009.01.054	Insulin receptor	1
19211246	10.1016/j.bmcl.2009.01.054	Focal adhesion kinase 1	1
19211246	10.1016/j.bmcl.2009.01.054	Cyclin-dependent kinase 2	1
19211246	10.1016/j.bmcl.2009.01.054	Ephrin type-B receptor 4	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	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine