Compound Detail

CHEMBL3747294

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CN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)c(F)c(Nc3ccc(I)cc3F)c2C(N)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3747294
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNOYCWIYCSRUOY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.4

MW (Da)

4.56

ALogP

HBA

HBD

113.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	8.22	8.22	6.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.0	8.0	10.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.38	7.38	42.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	6.0	nM	8.22	Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati...	26611920
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	10.0	nM	8.0	Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat...	26611920
NON-PROTEIN TARGET	IC50	=	42.0	nM	7.38	Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat...	26611920

PubMed	DOI	Target Context	# Activities
26611920	10.1016/j.bmcl.2015.11.004	Dual specificity mitogen-activated protein kinase kinase 1	1
26611920	10.1016/j.bmcl.2015.11.004	A-375	1
26611920	10.1016/j.bmcl.2015.11.004	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine