Compound Detail

CHEMBL194176

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CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL194176
Phase	Preclinical
Structure Type	MOL
InChI Key	HTIZPBXCJPQDEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.95

ALogP

HBA

HBD

94.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.77	7.682	17.1	5
Vascular endothelial growth factor receptor CHEMBL2095227	IC50	6.43	6.43	370.0	1
Hep 3B2 CHEMBL4296437	IC50	6.16	6.16	700.0	1
Mahlavu CHEMBL4296473	IC50	5.92	5.92	1200.0	1
Huh-7 CHEMBL614039	IC50	5.82	5.82	1500.0	1
HT-29 CHEMBL384	IC50	5.35	5.35	4500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.24	5.24	5800.0	1

Parameter	Value	Units	Species
AUC	102000.0	ng.hr.mL-1	Mus musculus
Cmax	35000.0	nM	Mus musculus
Tmax	4.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	17.1	nM	7.77	Inhibition of GST-tagged recombinant human VEGFR2 expressed in Sf9 cells by radi...	24368209
Vascular endothelial growth factor receptor 2	IC50	=	22.0	nM	7.66	Inhibition of human Vascular endothelial growth factor receptor 2	15743202
Vascular endothelial growth factor receptor 2	IC50	=	22.0	nM	7.66	Inhibition of GST-tagged human recombinant VEGFR2 kinase expressed in Sf9 insect...	26344911
Vascular endothelial growth factor receptor 2	IC50	=	22.0	nM	7.66	Inhibition of VEGFR2 (unknown origin) using substrate after 30 mins in presence ...	27940419
Vascular endothelial growth factor receptor 2	IC50	=	22.0	nM	7.66	Inhibition of N-terminal GST-fused human VEGFR2 C-terminal fragment expressed in...	30108693
Vascular endothelial growth factor receptor	IC50	=	370.0	nM	6.43	Inhibition of VEGF-induced proliferation of human umbilical vein endothelial cel...	15743202
Hep 3B2	IC50	=	700.0	nM	6.16	Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr...	30108693
Mahlavu	IC50	=	1200.0	nM	5.92	Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ...	30108693
Huh-7	IC50	=	1500.0	nM	5.82	Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs...	30108693
HT-29	IC50	=	4500.0	nM	5.35	In vitro inhibition of human colon tumor HT-29 cell proliferation	15743202
NON-PROTEIN TARGET	IC50	=	5800.0	nM	5.24	Inhibition of basic FGF-induced proliferation of human umbilical vein endothelia...	15743202

PubMed	DOI	Target Context	# Activities
30108693	10.1039/C6MD00392C	Huh-7	4
15743202	10.1021/jm049538w	ADMET	3
30108693	10.1039/C6MD00392C	Hep 3B2	2
15743202	10.1021/jm049538w	Vascular endothelial growth factor receptor 2	2
15743202	10.1021/jm049538w	NON-PROTEIN TARGET	1
15743202	10.1021/jm049538w	Macrophage colony-stimulating factor 1 receptor	1
15743202	10.1021/jm049538w	Tyrosine-protein kinase ITK/TSK	1
30108693	10.1039/C6MD00392C	Vascular endothelial growth factor receptor 2	1
15743202	10.1021/jm049538w	Vascular endothelial growth factor receptor 1	1
15743202	10.1021/jm049538w	Vascular endothelial growth factor receptor 3	1
15743202	10.1021/jm049538w	HT-29	1
15743202	10.1021/jm049538w	Vascular endothelial growth factor receptor	1
15743202	10.1021/jm049538w	Serine/threonine-protein kinase PLK1	1
15743202	10.1021/jm049538w	Receptor tyrosine-protein kinase erbB-2	1
15743202	10.1021/jm049538w	Epidermal growth factor receptor	1
15743202	10.1021/jm049538w	Angiopoietin-1 receptor	1
15743202	10.1021/jm049538w	MAP kinase p38	1
15743202	10.1021/jm049538w	Glycogen synthase kinase-3	1
15743202	10.1021/jm049538w	Cyclin-dependent kinase 4	1
15743202	10.1021/jm049538w	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine