clemastine
| SMILES | Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCCN1C)C |
| InChIKey | YNNUSGIPVFPVBX-NHCUHLMSSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 343.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| H1 | HRH1 | Human | Histamine | A | pKi | 10.31 | 10.31 | 10.31 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 6.66 | 6.66 | 6.66 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.39 | 7.39 | 7.39 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 7.68 | 7.68 | 7.68 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.82 | 7.82 | 7.82 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.32 | 6.58 | 6.85 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.56 | 7.89 | 8.22 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.65 | 7.25 | 7.85 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 6.44 | 6.44 | 6.44 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.27 | 7.92 | 8.56 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 10.31 | 10.31 | 10.31 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.25 | 7.67 | 8.08 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.77 | 6.96 | 7.16 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.12 | 6.12 | 6.12 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 7.44 | 7.44 | 7.44 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.64 | 7.64 | 7.64 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.93 | 6.93 | 6.93 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.28 | 7.28 | 7.28 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.7 | 7.7 | 7.7 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.6 | 8.6 | 8.6 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.04 | 8.04 | 8.04 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 7.35 | 7.35 | 7.35 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 6.45 | 6.45 | 6.45 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 7.13 | 7.13 | 7.13 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 7.28 | 7.28 | 7.28 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 6.55 | 6.9 | 7.25 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 7.5 | 7.5 | 7.5 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 6.51 | 6.51 | 6.51 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 8.08 | 8.08 | 8.08 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 7.02 | 7.02 | 7.02 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 6.43 | 6.43 | 6.43 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.7 | 7.7 | 7.7 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 9.38 | 9.38 | 9.38 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.41 | 7.41 | 7.41 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.74 | 6.74 | 6.74 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.81 | 5.81 | 5.81 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 7.11 | 7.11 | 7.11 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 7.44 | 7.44 | 7.44 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 7.0 | 7.0 | 7.0 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 8.13 | 8.13 | 8.13 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.5 | 7.5 | 7.5 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 6.87 | 6.87 | 6.87 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.14 | 8.14 | 8.14 | Drug Central |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.5 | 4.5 | 4.5 | ChEMBL |