ZM-241385


SMILES Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
InChIKey PWTBZOIUWZOPFT-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Molecular weight (Da) 337.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6AQF 6JZH 5IU4 3PWH 5JTB 3VG9 3VGA 6S0L 3EML 7RM5 5VRA 6S0Q 5K2A 8RQQ 5K2B 7T32 5UVI 6LPK 5NLX 8FYN 6LPL 5NM2 5K2D 6PS7 6WQA 4EIY 5NM4 6LPJ 6MH8 5OLG 5K2C
Ligand site mutations A2A A2B

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 6.1 6.35 6.6 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 8.8 8.95 9.1 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.8 7.5 8.2 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.13 6.13 6.13 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 6.28 8.56 9.05 ChEMBL
A1 AA1R Rat Adenosine A pKi 6.17 6.25 6.38 ChEMBL
A2B AA2BR Human Adenosine A pKi 7.18 7.32 7.71 ChEMBL
A3 AA3R Human Adenosine A pKi 6.06 6.13 6.52 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.19 8.9 10.0 ChEMBL
A2A AA2AR Human Adenosine A pKd 7.99 9.15 9.69 ChEMBL
A1 AA1R Human Adenosine A pKi 5.69 6.37 6.75 ChEMBL
A1 AA1R Human Adenosine A pKd 6.61 6.61 6.61 ChEMBL
A1 AA1R Human Adenosine A pKi 6.27 6.38 6.59 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 8.85 8.93 9.1 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 7.3 7.46 7.51 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.0 6.05 6.57 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 5.69 7.61 9.52 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 7.02 7.21 7.32 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.09 8.22 9.17 ChEMBL