CHEMBL4748891


SMILES Cc1nnc(C(C)C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey BAVVASQPMQMZER-KNDPKJHZSA-N

Chemical properties

Hydrogen bond acceptors 15
Hydrogen bond donors 7
Rotatable bonds 28
Molecular weight (Da) 1196.7

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR5 CCR5 Rhesus macaque Chemokine A pKi 6.62 6.62 6.62 ChEMBL
μ OPRM Mouse Opioid A pKi 8.49 8.49 8.49 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR5 CCR5 Human Chemokine A pIC50 6.9 6.9 6.9 ChEMBL
μ OPRM Human Opioid A pIC50 7.4 7.4 7.4 ChEMBL