PRECLAMOL
| SMILES | CCCN1CCC[C@@H](c2cccc(O)c2)C1 |
| InChIKey | HTSNFXAICLXZMA-CYBMUJFWSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 219.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
| Ligand site mutations | D3 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| D2 | DRD2 | Bovine | Dopamine | A | pKi | 4.92 | 6.04 | 7.28 | ChEMBL |
| D2 | DRD2 | Rat | Dopamine | A | pKi | 6.15 | 6.97 | 7.67 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.1 | 5.1 | 5.1 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.88 | 7.24 | 7.6 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.64 | 7.34 | 8.07 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.64 | 6.55 | 7.76 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.38 | 5.57 | 5.76 | PDSP Ki database |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.58 | 6.58 | 6.58 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.11 | 5.22 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D3 | DRD3 | Rat | Dopamine | A | pKi | 7.29 | 7.29 | 7.29 | PDSP Ki database |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D4 | DRD4 | Human | Dopamine | A | pKi | 6.27 | 6.27 | 6.27 | PDSP Ki database |
| D4 | DRD4 | Human | Dopamine | A | pKi | 7.8 | 7.8 | 7.8 | ChEMBL |
| D5 | DRD5 | Human | Dopamine | A | pKi | 5.62 | 5.62 | 5.62 | PDSP Ki database |
| δ | OPRD | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| κ | OPRK | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| μ | OPRM | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.5 | 5.5 | 5.5 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| D2 | DRD2 | Rat | Dopamine | A | pIC50 | 5.47 | 6.33 | 7.26 | ChEMBL |
| D2 | DRD2 | Rat | Dopamine | A | pEC50 | 7.72 | 7.72 | 7.72 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pEC50 | 7.29 | 7.65 | 8.01 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pEC50 | 6.07 | 6.43 | 6.79 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pEC50 | 7.22 | 7.22 | 7.22 | ChEMBL |