CITALOPRAM
| SMILES | CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 |
| InChIKey | WSEQXVZVJXJVFP-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 324.2 |
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 | 5.74 | 5.74 | 5.74 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 6.15 | 6.15 | 6.15 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.79 | 5.79 | 5.79 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 6.43 | 6.43 | 6.43 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 4.3 | 4.3 | 4.3 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.93 | 5.93 | 5.93 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.81 | 6.81 | 6.81 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.06 | 5.19 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.25 | 5.68 | 6.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 6.2 | 6.38 | 6.57 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | A0A4W2GLI9 | Hybrid cattle | 5-Hydroxytryptamine | A | pKi | 5.48 | 5.48 | 5.48 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.89 | 6.35 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.0 | 5.14 | 5.41 | PDSP Ki database |
| α2A | ADA2A | Human | Adrenoceptors | 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 |
| D3 | DRD3 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.84 | 5.89 | 5.91 | PDSP Ki database |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 5.7 | 6.12 | 6.55 | PDSP Ki database |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D1 | DRD1 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 6.13 | 6.29 | 6.46 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.71 | 6.13 | 6.55 | PDSP Ki database |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.37 | 8.37 | 8.37 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 5.75 | 5.75 | 5.75 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 5.5 | 5.5 | 5.5 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 5.74 | 5.74 | 5.74 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.53 | 6.53 | 6.53 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.24 | 8.24 | 8.24 | Drug Central |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.5 | 4.5 | 4.5 | ChEMBL |