Compound Detail

CHEMBL3800226

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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3800226
Phase	Preclinical
Structure Type	MOL
InChI Key	ILBNLHRNSBVYOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.5

MW (Da)

4.38

ALogP

HBA

HBD

125.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.52

EC50 1 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	8.52	8.1467	3.0	3
Serine/threonine-protein kinase B-raf CHEMBL5145	EC50	6.06	6.06	873.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	3.0	nM	8.52	Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	10.0	nM	8.0	Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	12.0	nM	7.92	Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla...	27085672
Serine/threonine-protein kinase B-raf	EC50	=	873.0	nM	6.06	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