EP 171


SMILES OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@@H](COc1ccc(cc1)F)O)O2
InChIKey JEUSDRLWFSRHSX-XUEDOEMRSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Molecular weight (Da) 404.2

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
H3 HRH3 Human Histamine A pKi 8.8 9.25 9.7 Guide to Pharmacology
H4 HRH4 Human Histamine A pKi 8.2 8.55 8.9 Guide to Pharmacology
H4 HRH4 Mouse Histamine A pKi 8.2 8.2 8.2 Guide to Pharmacology
H4 HRH4 Rat Histamine A pKi 8.2 8.2 8.2 Guide to Pharmacology
H3 HRH3 Rat Histamine A pKi 9.0 9.35 9.7 Guide to Pharmacology
H3 HRH3 Mouse Histamine A pKi 8.8 9.25 9.7 Guide to Pharmacology
H3 HRH3 Mouse Histamine A pKi 8.7 8.7 8.7 ChEMBL
H4 HRH4 Human Histamine A pKi 8.2 8.37 8.8 ChEMBL
H3 HRH3 Human Histamine A pKi 7.9 8.81 9.52 ChEMBL
H3 HRH3 Human Histamine A pKi 5.0 8.74 9.79 PDSP Ki database
H3 HRH3 Rat Histamine A pKi 9.0 9.74 10.11 PDSP Ki database
H4 HRH4 Human Histamine A pKi 5.42 7.4 8.57 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H3 HRH3 Rat Histamine A pEC50 8.55 8.85 9.0 ChEMBL
H4 HRH4 Human Histamine A pEC50 7.29 7.7 7.9 ChEMBL
H3 HRH3 Human Histamine A pEC50 8.54 9.34 10.16 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 7.5 7.5 7.5 ChEMBL
H3 HRH3 Guinea pig Histamine A pIC50 8.34 8.34 8.34 ChEMBL