Compound Detail

CHEMBL3774904

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COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3774904
Phase	Preclinical
Structure Type	MOL
InChI Key	RNIXZCQWBPDHPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

3.24

ALogP

HBA

HBD

76.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.96	8.96	1.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.7	7.355	20.0	2
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888	IC50	7.28	7.28	53.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1.1	nM	8.96	Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in b...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	20.0	nM	7.7	Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells pr...	26874741
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	IC50	=	53.0	nM	7.28	Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed...	26874741
Vascular endothelial growth factor receptor 2	IC50	=	98.0	nM	7.01	Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as re...	26874741

PubMed	DOI	Target Context	# Activities
26874741	10.1016/j.ejmech.2016.01.039	Vascular endothelial growth factor receptor 2	2
26874741	10.1016/j.ejmech.2016.01.039	Unchecked	2
26874741	10.1016/j.ejmech.2016.01.039	Proto-oncogene tyrosine-protein kinase receptor Ret	1
26874741	10.1016/j.ejmech.2016.01.039	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	1

Data from ChEMBL 36 via Core Engine