MRS1754


SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
InChIKey AJBBEYXFRYFVNM-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Molecular weight (Da) 486.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β1 ADRB1 Human Adrenoceptors A pKi 6.5 6.5 6.5 Guide to Pharmacology
β2 ADRB2 Human Adrenoceptors A pKi 8.59 8.59 8.59 Guide to Pharmacology
β2 ADRB2 Human Adrenoceptors A pKi 5.59 7.11 8.11 PDSP Ki database
β3 ADRB3 Human Adrenoceptors A pKi 5.09 6.67 8.26 PDSP Ki database
β1 ADRB1 Human Adrenoceptors A pKi 5.77 6.99 8.21 PDSP Ki database
D2 DRD2 Human Dopamine A pKi 8.31 8.31 8.31 Drug Central
D3 DRD3 Human Dopamine A pKi 8.24 8.24 8.24 Drug Central
β2 ADRB2 Human Adrenoceptors A pKd 8.07 8.07 8.07 Drug Central
β1 ADRB1 Human Adrenoceptors A pKd 8.16 8.16 8.16 Drug Central
β1 ADRB1 Human Adrenoceptors A pKi 8.19 8.19 8.19 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β1 ADRB1 Human Adrenoceptors A pEC50 6.96 7.29 7.4 ChEMBL
β3 ADRB3 Human Adrenoceptors A pEC50 7.6 7.6 7.6 ChEMBL
β2 ADRB2 Human Adrenoceptors A pEC50 8.58 9.2 9.5 ChEMBL
β3 ADRB3 Human Adrenoceptors A pEC50 8.12 8.12 8.12 Drug Central
β2 ADRB2 Guinea pig Adrenoceptors A pEC50 8.0 8.03 8.06 Drug Central
β2 ADRB2 Guinea pig Adrenoceptors A pEC50 9.5 9.8 9.9 ChEMBL