Compound Detail

CHEMBL4779862

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CN(C)CC(C)(C)COc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779862
Phase	Preclinical
Structure Type	MOL
InChI Key	MADSRQSZSPYHKJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.5

MW (Da)

4.05

ALogP

HBA

HBD

111.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.51	8.51	3.1	1
Fibroblast growth factor receptor 4 CHEMBL3839	IC50	7.4	6.82	40.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 4	IC50	=	3.1	nM	8.51	Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u...	32930584
Fibroblast growth factor receptor 4	IC50	=	40.0	nM	7.4	Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl...	32930584
Fibroblast growth factor receptor 4	IC50	=	573.0	nM	6.24	Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ...	32930584
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	12000.0	nM	4.92	Inhibition of human ERG channel in presence of dofetilide by competition binding...	32930584

PubMed	DOI	Target Context	# Activities
32930584	10.1021/acs.jmedchem.0c01019	Fibroblast growth factor receptor 4	3
32930584	10.1021/acs.jmedchem.0c01019	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32930584	10.1021/acs.jmedchem.0c01019	ADMET	1

Data from ChEMBL 36 via Core Engine