CHEMBL5417064


SMILES Cc1cc(C)n2c1C=C1C=C(CCC(=O)NCCCCCC(=O)NCCCc3c(CN(C)[C@H]4CCCc5cccnc54)ncc4ccccc34)C=[N+]1[B-]2(F)F
InChIKey YQWZTRXJJFFMGW-KDXMTYKHSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 16
Molecular weight (Da) 747.4

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 6.62 6.62 6.62 ChEMBL
CXCR4 CXCR4 Human Chemokine A pKi 7.29 7.94 8.59 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pIC50 6.82 7.2 7.57 ChEMBL