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 |
Endogenous/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-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | 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 |
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 |
CB1 | CNR1 | Rat | Cannabinoid | 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 |
β2 | ADRB2 | Rat | Adrenoceptors | 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 |
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 |