Compound Detail

CHEMBL4644718

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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4644718
Phase	Preclinical
Structure Type	MOL
InChI Key	WMJABWDIOMOTQD-MVJHLKBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

561.7

MW (Da)

5.25

ALogP

HBA

HBD

78.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.2	8.175	6.3	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.19	8.19	6.5	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	8.0	8.0	9.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	7.8	7.8	16.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.77	7.77	17.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.64	7.64	23.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.51	7.51	31.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.75	6.75	178.0	1

Parameter	Value	Units	Species
CL	81.97	mL.min-1.kg-1	Homo sapiens
CL	435.65	mL.min-1.kg-1	Mus musculus
T1/2	0.3535	hr	Homo sapiens
T1/2	0.2088	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.3	nM	8.2	Inhibition of GST-tagged human recombinant VEGFR3 cytoplasmic domain (800 to 129...	32305182
Vascular endothelial growth factor receptor 2	IC50	=	6.5	nM	8.19	Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 ...	32305182
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of N-terminal GST-tagged human recombinant PDGFRalpha D842I mutant ex...	32305182
Platelet-derived growth factor receptor beta	IC50	=	9.9	nM	8.0	Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 11...	32305182
Tyrosine-protein kinase Lyn	IC50	=	16.0	nM	7.8	Inhibition of LYN (unknown origin) using FAM-labeled peptide and ATP as substrat...	32305182
Mast/stem cell growth factor receptor Kit	IC50	=	17.0	nM	7.77	Inhibition of c-Kit (unknown origin) using FAM-labeled peptide and ATP as substr...	32305182
Fibroblast growth factor receptor 1	IC50	=	23.0	nM	7.64	Inhibition of N-terminal GST fused human recombinant FGFR1 cytoplasmic domain (3...	32305182
Vascular endothelial growth factor receptor 1	IC50	=	31.0	nM	7.51	Inhibition of GST-tagged human recombinant VEGFR1 cytoplasmic domain (781 to 133...	32305182
Proto-oncogene tyrosine-protein kinase Src	IC50	=	178.0	nM	6.75	Inhibition of SRC (unknown origin) using FAM-labeled peptide and ATP as substrat...	32305182

PubMed	DOI	Target Context	# Activities
32305182	10.1016/j.bmc.2020.115486	MKN-74	15
32305182	10.1016/j.bmc.2020.115486	HT-29	10
32305182	10.1016/j.bmc.2020.115486	HepG2	9
32305182	10.1016/j.bmc.2020.115486	HUVEC	6
32305182	10.1016/j.bmc.2020.115486	Unchecked	6
32305182	10.1016/j.bmc.2020.115486	ADMET	5
32305182	10.1016/j.bmc.2020.115486	Cyclin-dependent kinase 2	2
32305182	10.1016/j.bmc.2020.115486	Serine/threonine-protein kinase B-raf	2
32305182	10.1016/j.bmc.2020.115486	Serine/threonine-protein kinase Chk1	2
32305182	10.1016/j.bmc.2020.115486	Cyclin-dependent kinase 4	2
32305182	10.1016/j.bmc.2020.115486	Vascular endothelial growth factor receptor 2	1
32305182	10.1016/j.bmc.2020.115486	Mast/stem cell growth factor receptor Kit	1
32305182	10.1016/j.bmc.2020.115486	Tyrosine-protein kinase Lyn	1
32305182	10.1016/j.bmc.2020.115486	Proto-oncogene tyrosine-protein kinase Src	1
32305182	10.1016/j.bmc.2020.115486	Fibroblast growth factor receptor 1	1
32305182	10.1016/j.bmc.2020.115486	HEK-293T	1
32305182	10.1016/j.bmc.2020.115486	Vascular endothelial growth factor receptor 1	1
32305182	10.1016/j.bmc.2020.115486	Platelet-derived growth factor receptor beta	1

Data from ChEMBL 36 via Core Engine