Compound Detail

CHEMBL4453627

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Cn1cc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4453627
Phase	Preclinical
Structure Type	MOL
InChI Key	MPAZWMVMQVIHKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

3.39

ALogP

HBA

HBD

48.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ephrin type-B receptor 4 CHEMBL5147	IC50	8.83	8.83	1.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.3	6.3	500.3	1
EA.hy 926 CHEMBL4296410	IC50	4.21	4.21	62220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ephrin type-B receptor 4	IC50	=	1.49	nM	8.83	Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
Vascular endothelial growth factor receptor 2	IC50	=	500.28	nM	6.3	Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay	30616052
EA.hy 926	IC50	=	62220.0	nM	4.21	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