Compound Detail

CHEMBL3746559

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NC(=O)c1c(Oc2ccc(F)c(NS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3746559
Phase	Preclinical
Structure Type	MOL
InChI Key	LTQRQYGKFXIKSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.3

MW (Da)

4.10

ALogP

HBA

HBD

136.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	8.7	8.7	2.0	1
A-375 CHEMBL613859	IC50	7.89	7.89	13.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.85	7.85	14.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.38	6.97	42.0	2
A549 CHEMBL392	IC50	6.5	6.5	314.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	5.34	5.34	4600.0	1

Parameter	Value	Units	Species
CL	0.3333	mL.min-1.kg-1	Rattus norvegicus
F	84.0	%	Rattus norvegicus
T1/2	26.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	2.0	nM	8.7	Antiproliferative activity against human HepG2 cells harboring N-Ras mutation	26611920
A-375	IC50	=	13.0	nM	7.89	Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati...	26611920
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	14.0	nM	7.85	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 COLO205 cells harboring BRAF mutation	26611920
NON-PROTEIN TARGET	IC50	=	277.0	nM	6.56	Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat...	26611920
A549	IC50	=	314.0	nM	6.5	Antiproliferative activity against human A549 cells harboring K-Ras mutation	26611920
Carbonic anhydrase 2	IC50	=	4600.0	nM	5.34	Inhibition of human carbonic anhydrase 2	26611920

PubMed	DOI	Target Context	# Activities
26611920	10.1016/j.bmcl.2015.11.004	Rattus norvegicus	4
26611920	10.1016/j.bmcl.2015.11.004	ADMET	3
26611920	10.1016/j.bmcl.2015.11.004	NON-PROTEIN TARGET	2
26611920	10.1016/j.bmcl.2015.11.004	A549	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	Carbonic anhydrase 2	1
26611920	10.1016/j.bmcl.2015.11.004	HepG2	1
26611920	10.1016/j.bmcl.2015.11.004	MCF7	1

Data from ChEMBL 36 via Core Engine