Compound Detail

CHEMBL1277620

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COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277620
Phase	Preclinical
Structure Type	MOL
InChI Key	VHFBRSZCMAZULY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.2

MW (Da)

4.29

ALogP

HBA

HBD

56.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.34	5.844	460.0	5
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	5.77	5.77	1700.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.24	5.24	5700.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	100.0	nM	7.0	Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	460.0	nM	6.34	Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	1650.0	nM	5.78	Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation a...	21353546
Vascular endothelial growth factor receptor 2	IC50	=	1650.0	nM	5.78	Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP a...	22229669
Vascular endothelial growth factor receptor 2	IC50	=	1650.0	nM	5.78	Inhibition of VEGFR2 (unknown origin)	-
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	1700.0	nM	5.77	Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	2900.0	nM	5.54	Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re...	26874741
Epidermal growth factor receptor	IC50	=	5700.0	nM	5.24	Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr	21353546
Epidermal growth factor receptor	IC50	=	5700.0	nM	5.24	Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and ...	22229669
Epidermal growth factor receptor	IC50	=	5700.0	nM	5.24	Inhibition of EGFR (unknown origin)	-

PubMed	DOI	Target Context	# Activities
26874741	10.1016/j.ejmech.2016.01.039	Unchecked	2
26874741	10.1016/j.ejmech.2016.01.039	Vascular endothelial growth factor receptor 2	2
22229669	10.1021/jm2013453	PC-3	1
26874741	10.1016/j.ejmech.2016.01.039	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	1
-	10.1039/C0MD00183J	MCF7	1
-	10.1039/C0MD00183J	Epidermal growth factor receptor	1
-	10.1039/C0MD00183J	Vascular endothelial growth factor receptor 2	1
-	10.1039/C0MD00183J	PC-3	1
-	10.1039/C0MD00183J	HT-29	1
22229669	10.1021/jm2013453	MCF7	1
22229669	10.1021/jm2013453	HT-29	1
21033670	10.1021/jm1009605	Calf thymus DNA	1
22229669	10.1021/jm2013453	Vascular endothelial growth factor receptor 2	1
22229669	10.1021/jm2013453	Epidermal growth factor receptor	1
21353546	10.1016/j.bmcl.2011.01.137	NON-PROTEIN TARGET	1
21353546	10.1016/j.bmcl.2011.01.137	MCF7	1
21353546	10.1016/j.bmcl.2011.01.137	HT-29	1
21353546	10.1016/j.bmcl.2011.01.137	PC-3	1
21353546	10.1016/j.bmcl.2011.01.137	Vascular endothelial growth factor receptor 2	1
21353546	10.1016/j.bmcl.2011.01.137	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine