BAYu9773

Ligand id: 3381

Name: BAYu9773

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 120.13
Molecular weight 472.23
XLogP 7.67
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 GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
CysLT2 receptor Antagonist Antagonist 6.5 – 6.7 pKB - 2
pKB 6.5 – 6.7 against LTD4 and LTC4 human pulmonary vein contraction [2]
CysLT2 receptor Agonist Partial agonist 7.0 – 7.2 pEC50 - 4,6
pEC50 7.2 (EC50 6.9x10-8 M) aequorin-based Ca2+ assay in CHO cells [6]
pEC50 7.0 (EC50 9.2x10-8 M) Ca2+ mobilization assay in HEK-293 cells [4]
CysLT2 receptor Antagonist Antagonist 5.3 – 7.7 pIC50 - 3-4,6
pIC50 7.7 – 7.7 (IC50 1.9x10-8 – 1.8x10-8 M) against 10nM LTD4 - LTC4 aequorin-based Ca2+ assay in CHO cells [6]
pIC50 6.5 (IC50 3x10-7 M) against 10nM LTD4 Ca2+ mobilisation assay in HEK-293 [4]
pIC50 5.3 (IC50 4.6x10-6 M) against 300nM LTD4 β-arrestin Assay in C2C12 myofibroblasts [3]
CysLT2 receptor Agonist Partial agonist 6.2 – 6.4 pIC50 - 1,4,6
pIC50 6.2 – 6.4 (IC50 5.97x10-7 – 4x10-7 M) against [3H]LTD4 COS-7, HEK-293 or CHO cells [1,4,6]
CysLT1 receptor Antagonist Antagonist 5.3 – 6.4 pIC50 - 4,6
pIC50 6.4 (IC50 4.4x10-7 M) against 10nM LTD4 Ca2+ mobilization assay in HEK-293 [4]
pIC50 5.3 (IC50 5x10-6 M) against 10nM LTD4 aequorin-based Ca2+ assay in CHO cells [6]
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
CysLT2 receptor Antagonist Antagonist 6.8 – 7.7 pA2 - 5
pA2 6.8 – 7.7 against LTC4 and LTD4 induced contraction in smooth muscle preparation [5]