compound 9 [PMID: 15615544]

Ligand id: 8890

Name: compound 9 [PMID: 15615544]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 210.54
Molecular weight 452.16
XLogP -3.2
No. Lipinski's rules broken 1

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 10.5 pKi - 1
pKi 10.5 (Ki 3.4x10-11 M) [1]
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Reduced folate transporter 1 Inhibitor Inhibition 6.6 pKi - 1
pKi 6.6 (Ki 2.8x10-7 M) [1]
Description: Inhibition of [3H]methotrexate uptake by CCRF-CEM (human T lymphoblast) cells.