Compound Detail

CHEMBL3746923

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NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CNS(N)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3746923
Phase	Preclinical
Structure Type	MOL
InChI Key	SGVLAJYAPDCHSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.4

MW (Da)

3.50

ALogP

HBA

HBD

136.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	7.46	7.46	35.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.43	7.43	37.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.12	6.12	757.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	35.0	nM	7.46	Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati...	26611920
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	37.0	nM	7.43	Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat...	26611920
NON-PROTEIN TARGET	IC50	=	757.0	nM	6.12	Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat...	26611920
Carbonic anhydrase 2	IC50	=	2800.0	nM	5.55	Inhibition of human carbonic anhydrase 2	26611920

PubMed	DOI	Target Context	# Activities
26611920	10.1016/j.bmcl.2015.11.004	ADMET	2
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
26611920	10.1016/j.bmcl.2015.11.004	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine