amitriptyline

Ligand id: 200

Name: amitriptyline

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 3.24
Molecular weight 277.18
XLogP 8.28
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 GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
H1 receptor Antagonist Antagonist 9.3 pKi - 5
pKi 9.3 (Ki 5x10-10 M) [5]
Description: Antagonism of [3H]mepyramine binding
M4 receptor Antagonist Antagonist 8.1 pKi - 12
pKi 8.1 (Ki 7.2x10-9 M) [12]
M2 receptor Antagonist Antagonist 7.9 pKi - 12
pKi 7.9 (Ki 1.18x10-8 M) [12]
M3 receptor Antagonist Antagonist 7.9 pKi - 12
pKi 7.9 (Ki 1.28x10-8 M) [12]
M1 receptor Antagonist Antagonist 7.8 pKi - 12
pKi 7.8 (Ki 1.47x10-8 M) [12]
M5 receptor Antagonist Antagonist 7.8 pKi - 12
pKi 7.8 (Ki 1.57x10-8 M) [12]
5-HT6 receptor Antagonist Antagonist 6.9 – 7.2 pKi - 3-4,7
pKi 6.9 – 7.2 [3-4,7]
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
SERT Inhibitor Inhibition 6.8 pKi - 1
pKi 6.8 (Ki 1.41x10-7 M) [1]
NET Inhibitor Inhibition 6.5 pKi - 1
pKi 6.5 (Ki 3.33x10-7 M) [1]
Selectivity at mouse GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
5-HT7 receptor Antagonist Antagonist 6.4 pKi - 9
pKi 6.4 [9]
Selectivity at mouse ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Kir3.2 Channel blocker Antagonist 4.0 pIC50 - 6
pIC50 4.0 [6]
Voltage: -70.0 mV
Kir3.4 Channel blocker Antagonist 3.6 pIC50 - 6
pIC50 3.6 [6]
Voltage: -70.0 mV
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
5-HT2A receptor Antagonist Antagonist 8.0 – 8.4 pKi - 10,13
pKi 8.4 [10]
pKi 8.0 (Ki 1.1x10-8 M) [13]
5-HT2C receptor Antagonist Antagonist 8.1 pKi - 13
pKi 8.1 (Ki 8x10-9 M) [13]
5-HT7 receptor Antagonist Antagonist 6.9 – 7.0 pKi - 11
pKi 6.9 – 7.0 [11]
5-HT6 receptor Antagonist Antagonist 6.5 – 7.2 pKi - 2,4,8
pKi 6.5 – 7.2 [2,4,8]