CHEMBL66089
| SMILES | Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 |
| InChIKey | RQCXKDWOCUJWQZ-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 3 |
| Molecular weight (Da) | 462.1 |
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 |
| NK2 | NK2R | Rat | Tachykinin | A | pKi | 5.07 | 5.07 | 5.07 | PDSP Ki database |
| H2 | HRH2 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| δ | OPRD | Rat | Opioid | A | pKi | 5.39 | 5.39 | 5.39 | PDSP Ki database |
| ETB | EDNRB | Rat | Endothelin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D3 | DRD3 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M4 | ACM4 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT5A | 5HT5A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| NK3 | NK3R | Rat | Tachykinin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| ETA | EDNRA | Rat | Endothelin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| μ | OPRM | Rat | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| CCK2 | GASR | Rat | Cholecystokinin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| κ | OPRK | Rat | Opioid | A | pKi | 5.34 | 5.34 | 5.34 | PDSP Ki database |
| V1A | V1AR | Rat | Vasopressin and oxytocin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| D5 | DRD5 | Rat | Dopamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| V2 | V2R | Rat | Vasopressin and oxytocin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M5 | ACM5 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| IP | PI2R | Rat | Prostanoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| CB2 | CNR2 | Rat | Cannabinoid | 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-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| B2 | BKRB2 | Rat | Bradykinin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| NK1 | NK1R | Rat | Tachykinin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| AT1 | AGTRB | Rat | Angiotensin | 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 |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.57 | 5.57 | 5.57 | PDSP Ki database |
| M3 | ACM3 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | 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 |
| Y2 | Q9ERC0 | Rat | Neuropeptide Y | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.6 | 4.6 | 4.6 | ChEMBL |