CHEMBL434063


SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey QTQMRBZOBKYXCG-MHZLTWQESA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 12
Molecular weight (Da) 495.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CysLT1 CLTR1 Human Leukotriene A pKi 5.26 5.26 5.26 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 5.04 5.04 5.04 ChEMBL
NK2 NK2R Human Tachykinin A pKi 5.32 5.32 5.32 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 4.78 4.78 4.78 ChEMBL
δ OPRD Human Opioid A pKi 5.95 5.95 5.95 ChEMBL
A3 AA3R Human Adenosine A pKi 5.09 5.09 5.09 ChEMBL
A2A AA2AR Human Adenosine A pKi 4.68 4.68 4.68 ChEMBL
A1 AA1R Human Adenosine A pKi 5.06 5.06 5.06 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CysLT1 CLTR1 Human Leukotriene A pIC50 4.96 4.96 4.96 ChEMBL
α2B ADA2B Human Adrenoceptors A pIC50 4.7 4.7 4.7 ChEMBL
NK2 NK2R Human Tachykinin A pIC50 4.84 4.84 4.84 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 5.35 5.35 5.35 ChEMBL
β3 ADRB3 Human Adrenoceptors A pIC50 4.66 4.66 4.66 ChEMBL
δ OPRD Human Opioid A pIC50 5.49 5.49 5.49 ChEMBL
A3 AA3R Human Adenosine A pIC50 4.84 4.84 4.84 ChEMBL
A2A AA2AR Human Adenosine A pIC50 4.43 4.43 4.43 ChEMBL
A1 AA1R Human Adenosine A pIC50 4.83 4.83 4.83 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.6 4.73 4.8 ChEMBL