Compound Detail

CHEMBL4069394

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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4069394
Phase	Preclinical
Structure Type	MOL
InChI Key	WNMAXXDDBQOLPI-DQSJHHFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

5.26

ALogP

HBA

HBD

75.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.18	8.18	6.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.02	8.02	9.6	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.96	7.9	11.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.29	7.185	51.7	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.0	7.0	99.2	1
HT-29 CHEMBL384	IC50	6.01	6.01	980.0	1
SK-OV-3 CHEMBL614925	IC50	5.28	5.28	5220.0	1
HeLa CHEMBL399	IC50	4.27	4.27	53250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor alpha	IC50	=	6.6	nM	8.18	Inhibition of PDGFRalpha (unknown origin) preincubated for 10 mins followed by F...	28190652
Vascular endothelial growth factor receptor 3	IC50	=	9.6	nM	8.02	Inhibition of recombinant human GST-tagged VEGFR3 cytoplasmic domain expressed i...	28190652
Platelet-derived growth factor receptor beta	IC50	=	11.0	nM	7.96	Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 11...	32305182
Platelet-derived growth factor receptor beta	IC50	=	14.3	nM	7.84	Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1...	28190652
Vascular endothelial growth factor receptor 2	IC50	=	51.7	nM	7.29	Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356...	28190652
Vascular endothelial growth factor receptor 2	IC50	=	82.3	nM	7.08	Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 ...	32305182
Vascular endothelial growth factor receptor 1	IC50	=	99.2	nM	7.0	Inhibition of recombinant human GST-tagged VEGFR1 cytoplasmic domain (781 to 133...	28190652
HT-29	IC50	=	980.0	nM	6.01	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	28190652
SK-OV-3	IC50	=	5220.0	nM	5.28	Antiproliferative activity against human SKOV3 cells after 72 hrs by MTT assay	28190652
HeLa	IC50	=	53250.0	nM	4.27	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	HT-29	2
28190652	10.1016/j.bmc.2017.01.039	Platelet-derived growth factor receptor beta	1
28190652	10.1016/j.bmc.2017.01.039	SK-OV-3	1
28190652	10.1016/j.bmc.2017.01.039	HeLa	1
28190652	10.1016/j.bmc.2017.01.039	Vascular endothelial growth factor receptor 1	1
28190652	10.1016/j.bmc.2017.01.039	Vascular endothelial growth factor receptor 3	1
28190652	10.1016/j.bmc.2017.01.039	Platelet-derived growth factor receptor alpha	1
28190652	10.1016/j.bmc.2017.01.039	Fibroblast growth factor receptor 1	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