elagolix
| SMILES | COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)NCCCC(=O)O)c(=O)n(c1C)Cc1c(F)cccc1C(F)(F)F |
| InChIKey | HEAUOKZIVMZVQL-VWLOTQADSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 12 |
| Molecular weight (Da) | 631.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
| Structure pdb | 7BR3 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pKi | 9.05 | 9.05 | 9.05 | Guide to Pharmacology |
| GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pKd | 8.49 | 8.71 | 8.92 | ChEMBL |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pKi | 9.05 | 9.05 | 9.05 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pKi | 5.62 | 5.62 | 5.62 | ChEMBL |
| GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pIC50 | 8.82 | 8.82 | 8.82 | ChEMBL |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pEC50 | 9.22 | 9.22 | 9.22 | ChEMBL |
| GPR119 | GP119 | Human | GPR18, GPR55 and GPR119 | A | pEC50 | 5.35 | 5.35 | 5.35 | ChEMBL |
| FFA4 | FFAR4 | Human | Free fatty acid | A | pEC50 | 5.44 | 5.44 | 5.44 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 5.26 | 5.26 | 5.26 | ChEMBL |
| apelin | APJ | Human | Apelin | A | pEC50 | 5.45 | 5.45 | 5.45 | ChEMBL |
| GLP-1 | GLP1R | Human | Glucagon | B1 | pEC50 | 5.44 | 5.44 | 5.44 | ChEMBL |
| GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pIC50 | 8.05 | 8.05 | 8.05 | Drug Central |
| CX3CR1 | CX3C1 | Human | Chemokine | A | pEC50 | 5.04 | 5.04 | 5.04 | ChEMBL |