ICI-89406
| SMILES | C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O |
| InChIKey | HTLWRKRZKFAAAH-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 4 |
| Rotatable bonds | 9 |
| Molecular weight (Da) | 354.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Sankey plot
Compound is not listed as a drug.
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.8 | 8.8 | 8.8 | Guide to Pharmacology |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 9.03 | 9.03 | 9.03 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKd | 5.72 | 5.72 | 5.72 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 8.75 | 9.12 | 9.48 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.88 | 6.88 | 6.88 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 6.84 | 7.04 | 7.25 | ChEMBL |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.54 | 5.54 | 5.54 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 8.74 | 8.74 | 8.74 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.61 | 5.61 | 5.61 | PDSP Ki database |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 6.08 | 6.08 | 6.08 | ChEMBL |
| 5-HT2C | K7GSR7 | Pig | 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 |
| β3 | ADRB3 | Human | Adrenoceptors | A | pEC50 | 5.0 | 5.0 | 5.0 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pEC50 | 9.09 | 9.09 | 9.09 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 7.22 | 7.22 | 7.22 | ChEMBL |