Compound Detail

CHEMBL2376668

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NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2376668
Phase	Preclinical
Structure Type	MOL
InChI Key	HNTGGMMWHHPHAE-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.2

MW (Da)

2.53

ALogP

HBA

HBD

104.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.2	7.2	63.0	1
A-375 CHEMBL613859	IC50	6.83	6.83	148.0	1
HCT-116 CHEMBL394	IC50	5.47	5.47	3400.0	1

Parameter	Value	Units	Species
CL	24.83	mL.min-1.kg-1	Rattus norvegicus
F	70.0	%	Rattus norvegicus
T1/2	2.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	63.0	nM	7.2	Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay	23474388
A-375	IC50	=	148.0	nM	6.83	Antiproliferative activity against human A375 cells expressing BRAF V600E mutant...	23474388
HCT-116	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human HCT116 cells expressing KRAS G13D mutan...	23474388

PubMed	DOI	Target Context	# Activities
23474388	10.1016/j.bmcl.2013.02.028	Rattus norvegicus	4
23474388	10.1016/j.bmcl.2013.02.028	ADMET	1
23474388	10.1016/j.bmcl.2013.02.028	HCT-116	1
23474388	10.1016/j.bmcl.2013.02.028	A-375	1
23474388	10.1016/j.bmcl.2013.02.028	Dual specificity mitogen-activated protein kinase kinase 1	1

Data from ChEMBL 36 via Core Engine