SERTRALINE
| SMILES | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 |
| InChIKey | VGKDLMBJGBXTGI-SJCJKPOMSA-N |
Chemical properties
| Hydrogen bond acceptors | 1 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 2 |
| Molecular weight (Da) | 305.1 |
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 |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 6.47 | 6.47 | 6.47 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 5.37 | 5.37 | 5.37 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.08 | 7.08 | 7.08 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.44 | 6.44 | 6.44 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.19 | 6.19 | 6.19 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.43 | 6.43 | 6.43 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.96 | 6.96 | 6.96 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.67 | 5.67 | 5.67 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.01 | 6.01 | 6.01 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.25 | 6.25 | 6.25 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.51 | 6.51 | 6.51 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.11 | 6.11 | 6.11 | ChEMBL |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.07 | 5.58 | 6.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.22 | 5.44 | PDSP Ki database |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 5.18 | 5.24 | 5.3 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.0 | 5.15 | 5.3 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.64 | 5.82 | 6.0 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.89 | 6.13 | 6.37 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 5.2 | 5.2 | 5.2 | 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 | 5.68 | 5.68 | 5.68 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.89 | 5.89 | 5.89 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.85 | 5.85 | 5.85 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.72 | 5.72 | 5.72 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.55 | 6.55 | 6.55 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 6.22 | 6.22 | 6.22 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.9 | 5.03 | 5.15 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pIC50 | 5.34 | 5.34 | 5.34 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 6.74 | 6.74 | 6.74 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 6.29 | 6.29 | 6.29 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 5.35 | 5.35 | 5.35 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.54 | 6.54 | 6.54 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 5.47 | 5.47 | 5.47 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.56 | 5.56 | 5.56 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 5.96 | 5.96 | 5.96 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.89 | 5.89 | 5.89 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.56 | 5.56 | 5.56 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.4 | 4.4 | 4.4 | ChEMBL |