Pharos : Ligand Details - pemetrexed

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Pemetrexed is a folate analog metabolic inhibitor that disrupts folate-dependent metabolic processes essential for cell replication. In vitro studies show that pemetrexed inhibits thymidylate synthase (TS), dihydrofolate reductase, and glycinamide ribonucleotide formyltransferase (GARFT), which are folate-dependent enzymes involved in the de novo biosynthesis of thymidine and purine nucleotides. Pemetrexed is taken into cells by membrane carriers such as the reduced folate carrier and membrane folate binding protein transport systems. Once in the cell, pemetrexed is converted to polyglutamate forms by the enzyme folylpolyglutamate synthetase. The polyglutamate forms are retained in cells and are inhibitors of TS and GARFT.

Ligand Summary

Ligand Structure

chemical structure image

Synonyms & Links

UNII: 04Q9AIZ7NO

PubChem: 135410875

ChEMBL: CHEMBL225072

DrugCentral: 2073

LyCHI: 3JF97S8KDTWN

Target Activities

GART

Tclin

Trifunctional purine biosynthetic protein adenosine-3

6 Activities

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1 – 6 of 6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
Ki	6		J. Med. Chem., (2015) 58:17:6938	26317331

Ki	6.42		J. Med. Chem., (2010) 53:18:6539	20527892

IC50	7.52		J. Med. Chem., (2008) 51:16:5052	18680275

IC50	7.52		J. Med. Chem., (2009) 52:9:2940	19371039

IC50	7.93		J. Med. Chem., (2015) 58:3:1479	25602637

Ki	6.42	INHIBITOR	https://www.accessdata.fda.gov/drugsatfda_docs/label/2004/021462lbl.pdf

SLC46A1

Tchem

Proton-coupled folate transporter

5 Activities

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1 – 5 of 5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
Ki	7.02		J. Med. Chem., (2010) 53:3:1306	20085328

Ki	7.03		J. Med. Chem., (2012) 55:4:1758	22243528

IC50	7.88		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	7.88		J. Med. Chem., (2015) 58:3:1479	25602637

Ki	7.03		https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072

FOLR1

Tchem

Folate receptor alpha

4 Activities

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1 – 4 of 4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
IC50	6.41		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	7.38		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	7.38		J. Med. Chem., (2015) 58:3:1479	25602637

IC50	7.38000011		https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072

SLC19A1

Tchem

Folate transporter 1

3 Activities

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1 – 3 of 3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
IC50	6.86		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	6.86		J. Med. Chem., (2015) 58:3:1479	25602637

IC50	6.86000013		https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072

FOLR2

Tchem

Folate receptor beta

3 Activities

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1 – 3 of 3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
IC50	6.59		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	7.22		J. Med. Chem., (2014) 57:19:8152	25234128

IC50	7.21999979		https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072

DHFR

Tclin

Dihydrofolate reductase

3 Activities

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1 – 3 of 3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
Ki	8.14		J. Med. Chem., (2010) 53:18:6539	20527892

Ki	8.15		J. Med. Chem., (2005) 48:16:5329	16078850

IC50	5.1805	INHIBITOR	https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072

TYMS

Tclin

Thymidylate synthase

3 Activities

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1 – 3 of 3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)
Ki	6.47		J. Med. Chem., (2005) 48:16:5329	16078850

Ki	8.89		J. Med. Chem., (2010) 53:18:6539	20527892

IC50	6.4685	INHIBITOR	https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL225072