CHEMBL5418367


SMILES CC1(C)CN2C(CS/C(=N/[C@H]3CC[C@H](NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)CC3)NC3CCCCC3)=CSC2=N1
InChIKey UVUMYEWTXUMGPF-SQGBCOJXSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 17
Molecular weight (Da) 966.4

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 7.01 7.01 7.01 ChEMBL
CXCR4 CXCR4 Human Chemokine A pKi 8.04 8.04 8.04 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pIC50 6.47 7.08 7.7 ChEMBL