pemetrexed

Ligand id: 6837

Name: pemetrexed

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 7
Rotatable bonds 10
Topological polar surface area 186.64
Molecular weight 428.16
XLogP -0.99
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
dihydrofolate reductase Inhibitor Inhibition 8.1 pKi - 1-2
pKi 8.1 (Ki 7x10-9 M) [1-2]
thymidylate synthetase Inhibitor Inhibition 7.0 pKi - 2
pKi 7.0 (Ki 1.09x10-7 M) [2]
Selectivity at mouse enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase Inhibitor Inhibition 5.0 pKi - 2
pKi 5.0 (Ki 9.3x10-6 M) [2]