Compound Detail

CHEMBL4079087

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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079087
Phase	Preclinical
Structure Type	MOL
InChI Key	XIYGJVNJPZOWAE-KTMFPKCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.7

MW (Da)

4.94

ALogP

HBA

HBD

78.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.42	7.325	38.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.26	7.17	55.0	2
HT-29 CHEMBL384	IC50	5.51	5.51	3120.0	1
SK-OV-3 CHEMBL614925	IC50	4.59	4.59	25870.0	1
HeLa CHEMBL399	IC50	4.52	4.52	30420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	38.0	nM	7.42	Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356...	28190652
Platelet-derived growth factor receptor beta	IC50	=	55.0	nM	7.26	Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 11...	32305182
Vascular endothelial growth factor receptor 2	IC50	=	58.3	nM	7.23	Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 ...	32305182
Platelet-derived growth factor receptor beta	IC50	=	83.17	nM	7.08	Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1...	28190652
HT-29	IC50	=	3120.0	nM	5.51	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	28190652
SK-OV-3	IC50	=	25870.0	nM	4.59	Antiproliferative activity against human SKOV3 cells after 72 hrs by MTT assay	28190652
HeLa	IC50	=	30420.0	nM	4.52	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	28190652

PubMed	DOI	Target Context	# Activities
28190652	10.1016/j.bmc.2017.01.039	Vascular endothelial growth factor receptor 2	2
28190652	10.1016/j.bmc.2017.01.039	Platelet-derived growth factor receptor beta	1
28190652	10.1016/j.bmc.2017.01.039	HT-29	1
28190652	10.1016/j.bmc.2017.01.039	SK-OV-3	1
28190652	10.1016/j.bmc.2017.01.039	HeLa	1
32305182	10.1016/j.bmc.2020.115486	Vascular endothelial growth factor receptor 2	1
32305182	10.1016/j.bmc.2020.115486	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine