Compound Detail

CHEMBL4739941

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CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4739941
Phase	Preclinical
Structure Type	MOL
InChI Key	UPYOSHFKFXBBIV-BUHFOSPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

3.83

ALogP

HBA

HBD

75.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thioredoxin reductase 1, cytoplasmic CHEMBL6035	IC50	5.3	5.3	5000.0	1
Unchecked CHEMBL612545	IC50	5.21	5.21	6140.0	1
U-87 MG CHEMBL614247	IC50	5.08	5.08	8340.0	1
MRC5 CHEMBL614181	IC50	4.83	4.83	14760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thioredoxin reductase 1, cytoplasmic	IC50	=	5000.0	nM	5.3	Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 ...	32087464
Unchecked	IC50	=	6140.0	nM	5.21	Cytotoxicity against human U87-TxR cells assessed as reduction in cell viability...	32087464
U-87 MG	IC50	=	8340.0	nM	5.08	Cytotoxicity against human U87 cells assessed as reduction in cell viability inc...	32087464
MRC5	IC50	=	14760.0	nM	4.83	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	32087464

PubMed	DOI	Target Context	# Activities
32087464	10.1016/j.ejmech.2020.112119	Unchecked	4
32087464	10.1016/j.ejmech.2020.112119	Thioredoxin reductase 1, cytoplasmic	2
32087464	10.1016/j.ejmech.2020.112119	ATP-dependent translocase ABCB1	2
32087464	10.1016/j.ejmech.2020.112119	U-87 MG	1
32087464	10.1016/j.ejmech.2020.112119	MRC5	1

Data from ChEMBL 36 via Core Engine