Compound Detail

CHEMBL396548

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NC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396548
Phase	Preclinical
Structure Type	MOL
InChI Key	YXJKFEHSDJWXFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.1

MW (Da)

3.55

ALogP

HBA

HBD

55.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289	IC50	7.76	7.64	17.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase; MEK1/2	IC50	=	17.4	nM	7.76	Inhibition of MEK assessed as inhibition of ERK phosphorylation by Raf-MEK-ERK c...	17880056
Dual specificity mitogen-activated protein kinase kinase; MEK1/2	IC50	=	30.0	nM	7.52	Inhibition of MEK in mouse colon 26 carcinoma cells assessed as inhibition of ER...	17880056

PubMed	DOI	Target Context	# Activities
17880056	10.1021/jm0704548	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	2
17880056	10.1021/jm0704548	No relevant target	1
17880056	10.1021/jm0704548	ADMET	1
29803729	10.1016/j.bmcl.2018.05.029	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
29803729	10.1016/j.bmcl.2018.05.029	Dual specificity mitogen-activated protein kinase kinase 5	1
29803729	10.1016/j.bmcl.2018.05.029	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine