Compound Detail

CHEMBL3800364

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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3800364
Phase	Preclinical
Structure Type	MOL
InChI Key	JYFROOXDYMGYMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

4.12

ALogP

HBA

HBD

125.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

EC50 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	8.7	8.1133	2.0	3
Serine/threonine-protein kinase B-raf CHEMBL5145	EC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	2.0	nM	8.7	Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	11.0	nM	7.96	Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla...	27085672
Serine/threonine-protein kinase B-raf	IC50	=	21.0	nM	7.68	Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ...	27085672
Serine/threonine-protein kinase B-raf	EC50	=	1800.0	nM	5.75	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