Compound Detail

CHEMBL3799288

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CCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3799288
Phase	Preclinical
Structure Type	MOL
InChI Key	KASOTWCGKVLVEN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

4.37

ALogP

HBA

HBD

125.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.75

EC50 1 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.75	7.1967	18.0	3
Serine/threonine-protein kinase B-raf CHEMBL5145	EC50	5.09	5.09	8090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	18.0	nM	7.75	Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	112.0	nM	6.95	Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	130.0	nM	6.89	Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla...	27085672
Serine/threonine-protein kinase B-raf	EC50	=	8090.0	nM	5.09	Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in E...	27085672

PubMed	DOI	Target Context	# Activities
27085672	10.1016/j.bmc.2016.03.055	Serine/threonine-protein kinase B-raf	5
27085672	10.1016/j.bmc.2016.03.055	Unchecked	2

Data from ChEMBL 36 via Core Engine