Compound Detail

CHEMBL4476000

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Cn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476000
Phase	Preclinical
Structure Type	MOL
InChI Key	PBYFXEFTMBEMLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

4.41

ALogP

HBA

HBD

48.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiopoietin-1 receptor CHEMBL4128	IC50	8.75	8.75	1.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.24	7.24	58.1	1
EA.hy 926 CHEMBL4296410	IC50	4.16	4.16	69020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiopoietin-1 receptor	IC50	=	1.79	nM	8.75	Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
Vascular endothelial growth factor receptor 2	IC50	=	58.1	nM	7.24	Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
EA.hy 926	IC50	=	69020.0	nM	4.16	Antiproliferative activity against human EAhy926 cells assessed as reduction in ...	30616052

PubMed	DOI	Target Context	# Activities
30616052	10.1016/j.ejmech.2018.12.067	EA.hy 926	2
30616052	10.1016/j.ejmech.2018.12.067	Vascular endothelial growth factor receptor 2	1
30616052	10.1016/j.ejmech.2018.12.067	Angiopoietin-1 receptor	1
30616052	10.1016/j.ejmech.2018.12.067	Ephrin type-B receptor 4	1

Data from ChEMBL 36 via Core Engine