Compound Detail

CHEMBL4448354

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Nc1cccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448354
Phase	Preclinical
Structure Type	MOL
InChI Key	JCLVDBYSIMIBAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

3.03

ALogP

HBA

HBD

82.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.25	7.25	56.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.68	6.68	210.0	1
EA.hy 926 CHEMBL4296410	IC50	4.52	4.52	30210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	55.95	nM	7.25	Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
Angiopoietin-1 receptor	IC50	=	210.0	nM	6.68	Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
EA.hy 926	IC50	=	30210.0	nM	4.52	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