Compound Detail

CHEMBL3951479

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COCCNc1cc(NC(=O)N2CCCc3cc(-c4cnc(C)s4)c(C=O)nc32)ncc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3951479
Phase	Preclinical
Structure Type	MOL
InChI Key	RXONHZJFUFKCMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

3.64

ALogP

HBA

HBD

133.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.52	8.52	3.0	2
Fibroblast growth factor receptor 4 CHEMBL3839	IC50	7.68	7.68	21.0	1
Huh-7 CHEMBL614039	IC50	7.28	7.28	52.0	1

Parameter	Value	Units	Species
CL	8.0	mL.min-1.kg-1	Rattus norvegicus
F	46.0	%	Rattus norvegicus
T1/2	3.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 4	IC50	=	3.0	nM	8.52	Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I...	-
Fibroblast growth factor receptor 4	IC50	=	3.0	nM	8.52	Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u...	32930584
Fibroblast growth factor receptor 4	IC50	=	21.0	nM	7.68	Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl...	32930584
Huh-7	IC50	=	52.0	nM	7.28	Antiproliferative activity against human HuH7 cells assessed as reduction in cel...	32930584

PubMed	DOI	Target Context	# Activities
32930584	10.1021/acs.jmedchem.0c01019	ADMET	12
32930584	10.1021/acs.jmedchem.0c01019	Fibroblast growth factor receptor 4	2
32930584	10.1021/acs.jmedchem.0c01019	No relevant target	2
32930584	10.1021/acs.jmedchem.0c01019	Huh-7	1

Data from ChEMBL 36 via Core Engine