ticagrelor


SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(c(c2)F)F)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
InChIKey OEKWJQXRCDYSHL-FNOIDJSQSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 10
Molecular weight (Da) 522.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Ligand site mutations P2Y12

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR4 CCR4 Human Chemokine A pKi 8.0 8.0 8.0 ChEMBL
CCR4 CCR4 Human Chemokine A pKd 6.2 6.2 6.2 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR4 CCR4 Human Chemokine A pIC50 7.83 7.83 7.83 Guide to Pharmacology
CCR5 CCR5 Human Chemokine A pIC50 5.2 5.2 5.2 Guide to Pharmacology
CCR4 CCR4 Human Chemokine A pIC50 7.4 7.62 7.83 ChEMBL
CCR5 CCR5 Human Chemokine A pIC50 5.2 5.2 5.2 ChEMBL