quetiapine

Ligand id: 50

Name: quetiapine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 73.6
Molecular weight 383.17
XLogP 3.86
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Selectivity at human GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
H1 receptor Antagonist Antagonist 8.0 – 8.7 pKi - 4,6
pKi 8.0 – 8.7 [4,6]
D2 receptor Antagonist Antagonist 7.2 pKi - 1
pKi 7.2 (Ki 6.9x10-8 M) [1]
5-HT2A receptor Agonist Full agonist 7.0 pKi - 6
pKi 7.0 [6]
5-HT2A receptor Antagonist Antagonist 6.4 – 7.0 pKi - 3-4
pKi 6.4 – 7.0 [3-4]
5-HT1A receptor Agonist Full agonist 6.5 – 6.6 pKi - 5-6
pKi 6.5 – 6.6 [5-6]
5-ht1e receptor Agonist Full agonist 5.9 pKi - 6
pKi 5.9 [6]
5-HT1D receptor Agonist Full agonist 5.7 pKi - 6
pKi 5.7 [6]
5-HT1F receptor Agonist Full agonist 5.6 pKi - 6
pKi 5.6 [6]
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
NET Inhibitor Inhibition 6.0 pKi - 2
pKi 6.0 (Ki 9.27x10-7 M) [2]