Compound Detail

CHEMBL401040

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401040
Phase	Preclinical
Structure Type	MOL
InChI Key	MCIJHEGABQVOTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

3.58

ALogP

HBA

HBD

81.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.19

Ki 1 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	9.77	9.77	0.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.19	6.46	64.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.14	6.14	730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	Ki	=	0.17	nM	9.77	Inhibition of VEGFR2 by [32P]ATP-competitive radioassay	17188873
Vascular endothelial growth factor receptor 2	IC50	=	64.0	nM	7.19	Inhibition of VEGFR2 by cell-based assay	17188873
Vascular endothelial growth factor receptor 1	IC50	=	730.0	nM	6.14	Inhibition of VEGFR1 by HTRF assay	17188873
Vascular endothelial growth factor receptor 2	IC50	=	1870.0	nM	5.73	Inhibition of VEGFR2 by HTRF assay	17188873

PubMed	DOI	Target Context	# Activities
17188873	10.1016/j.bmcl.2006.11.087	Vascular endothelial growth factor receptor 2	3
17188873	10.1016/j.bmcl.2006.11.087	Vascular endothelial growth factor receptor 1	1
17188873	10.1016/j.bmcl.2006.11.087	Caco-2	1

Data from ChEMBL 36 via Core Engine