nalmefene
| SMILES | C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O |
| InChIKey | WJBLNOPPDWQMCH-MBPVOVBZSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 2 |
| Molecular weight (Da) | 339.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.3 | 5.3 | 5.3 | Guide to Pharmacology |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.8 | 5.8 | 5.8 | Guide to Pharmacology |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.16 | 6.16 | 6.16 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.01 | 6.01 | 6.01 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.2 | 8.2 | 8.2 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.12 | 6.12 | 6.12 | ChEMBL |
| H3 | HRH3 | Human | Histamine | A | pKi | 5.14 | 5.14 | 5.14 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.11 | 6.11 | 6.11 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.11 | 6.11 | 6.11 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.14 | 7.17 | 7.21 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.26 | 7.26 | 7.26 | ChEMBL |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.75 | 5.75 | 5.75 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 6.8 | 7.27 | 7.62 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.61 | 6.72 | 6.83 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.1 | 5.3 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.4 | 7.02 | 7.48 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.03 | 5.08 | PDSP Ki database |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 5.81 | 5.92 | 6.03 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.0 | 5.41 | 5.96 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.21 | 5.21 | 5.21 | PDSP Ki database |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.37 | 5.37 | 5.37 | PDSP Ki database |
| 5-HT2C | A0A4W2GLI9 | Hybrid cattle | 5-Hydroxytryptamine | A | pKi | 6.57 | 6.57 | 6.57 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.99 | 6.07 | 6.15 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.49 | 5.49 | 5.49 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.57 | 5.57 | 5.57 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.54 | 5.54 | 5.54 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.57 | 5.57 | 5.57 | PDSP Ki database |
| H3 | HRH3 | Human | Histamine | A | pKi | 5.14 | 5.14 | 5.14 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.7 | 5.7 | 5.7 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| H3 | HRH3 | Human | Histamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 6.96 | 6.96 | 6.96 | ChEMBL |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 5.82 | 5.82 | 5.82 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.87 | 5.87 | 5.87 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.44 | 5.44 | 5.44 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.49 | 5.49 | 5.49 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 5.78 | 5.78 | 5.78 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.8 | 6.86 | 6.92 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.15 | 6.43 | 6.71 | ChEMBL |