CHEMBL5410929


SMILES CN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@H]3CC[C@H](/N=C(/NC4CCCCC4)SCC4=CSC5=NC(C)(C)CN45)CC3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey SHPVRBXKNBGDES-GTXVXJEKSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 16
Molecular weight (Da) 1045.4

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pKd 6.46 6.46 6.46 ChEMBL
CXCR4 CXCR4 Human Chemokine A pKi 7.45 7.97 8.5 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pIC50 7.16 7.67 8.18 ChEMBL