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 GtoPdb and ChEMBL (where available) across species

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