TAK-779


SMILES Cc1ccc(cc1)c1ccc2c(c1)C=C(CCC2)C(=O)Nc1ccc(cc1)C[N+](C1CCOCC1)(C)C
InChIKey XNHZXMPLVSJQFK-UHFFFAOYSA-O

Chemical properties

Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Molecular weight (Da) 495.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Ligand site mutations CCR2 CCR5 CXCR3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR2 CCR2 Human Chemokine A pKi 7.699999999999999 7.7 7.7 Guide to Pharmacology
CCR5 CCR5 Human Chemokine A pKi 7.5 7.5 7.5 Guide to Pharmacology
CCR2 CCR2 Human Chemokine A pKi 5.87 7.59 8.7 ChEMBL
CCR5 CCR5 Human Chemokine A pKi 8.85 8.91 8.96 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR7 CCR7 Human Chemokine A pIC50 8.85 8.85 8.85 ChEMBL
CCR2 CCR2 Mouse Chemokine A pIC50 4.64 4.64 4.64 ChEMBL
CXCR3 CXCR3 Human Chemokine A pIC50 4.5 4.5 4.5 ChEMBL
CCR2 CCR2 Human Chemokine A pIC50 7.3 8.19 10.52 ChEMBL
CCR5 CCR5 Human Chemokine A pIC50 8.1 8.74 8.92 ChEMBL
CCR5 CCR5 Human Chemokine A pEC50 8.15 8.15 8.15 ChEMBL