Compound Detail

CHEMBL178455

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COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178455
Phase	Preclinical
Structure Type	MOL
InChI Key	LFKQSJNCVRGFCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.4

MW (Da)

6.11

ALogP

HBA

HBD

81.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.05	7.69	0.9	3
Cdk-related protein kinase 6 CHEMBL3301558	IC50	7.85	7.85	14.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.4	7.4	40.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.17	7.17	67.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.77	6.77	170.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.44	6.44	360.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.0	6.0	1000.0	1
HUVEC CHEMBL613979	IC50	6.0	5.925	1000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	0.9	nM	9.05	Inhibition of vascular endothelial growth factor receptor 2 in cell-intact assay	15743179
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of vascular endothelial growth factor receptor 2 in cell-free assay	15743179
Cdk-related protein kinase 6	IC50	=	14.0	nM	7.85	Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based l...	36736152
Mast/stem cell growth factor receptor Kit	IC50	=	40.0	nM	7.4	Inhibition of proto-oncogene tyrosine-protein kinase kit in cell-intact assay	15743179
Platelet-derived growth factor receptor alpha	IC50	=	67.0	nM	7.17	Inhibition of platelet-derived growth factor receptor alpha in cell-intact assay	15743179
Fibroblast growth factor receptor 2	IC50	=	170.0	nM	6.77	Inhibition of fibroblast growth factor receptor 2 in cell-intact assay	15743179
Tyrosine-protein kinase receptor UFO	IC50	=	360.0	nM	6.44	Inhibition of AXL (unknown origin)	34655985
HUVEC	IC50	=	1000.0	nM	6.0	Antiangiogenic activity in HUVEC assessed as inhibition of cell proliferation af...	22148396
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Antiangiogenic activity in HUAEC assessed as inhibition of cell proliferation af...	22148396
HUVEC	IC50	=	1400.0	nM	5.85	Growth inhibition of HUVEC by WST-8 assay	24601669
Vascular endothelial growth factor receptor 2	IC50	=	2400.0	nM	5.62	Inhibition of recombinant human VEGFR2	24601669

PubMed	DOI	Target Context	# Activities
15743179	10.1021/jm030427r	Unchecked	5
36736152	10.1016/j.ejmech.2022.115043	ADMET	3
36736152	10.1016/j.ejmech.2022.115043	Cdk-related protein kinase 6	2
15743179	10.1021/jm030427r	Vascular endothelial growth factor receptor 2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
36736152	10.1016/j.ejmech.2022.115043	HepG2	2
15743179	10.1021/jm030427r	Epidermal growth factor receptor	2
15743179	10.1021/jm030427r	NON-PROTEIN TARGET	2
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
15743179	10.1021/jm030427r	Fibroblast growth factor receptor 2	1
15743179	10.1021/jm030427r	Platelet-derived growth factor receptor alpha	1
15743179	10.1021/jm030427r	Hepatocyte growth factor receptor	1
22148396	10.1021/np2004193	HUVEC	1
22148396	10.1021/np2004193	NON-PROTEIN TARGET	1
24601669	10.1021/np401046z	Vascular endothelial growth factor receptor 2	1
15743179	10.1021/jm030427r	A-375	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
15743179	10.1021/jm030427r	DLD-1	1
15743179	10.1021/jm030427r	St-4	1

Data from ChEMBL 36 via Core Engine