SB 216641
| SMILES | COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C |
| InChIKey | JRNUKVFYILMMLX-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 9 |
| Molecular weight (Da) | 486.2 |
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 |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.3 | 6.3 | 6.3 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 9.0 | 9.0 | 9.0 | Guide to Pharmacology |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | Guide to Pharmacology |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.8 | 5.8 | 5.8 | Guide to Pharmacology |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.8 | 6.8 | 6.8 | Guide to Pharmacology |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 6.01 | 6.01 | 6.01 | ChEMBL |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.93 | 8.96 | 9.0 | ChEMBL |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 7.5 | 7.67 | 7.83 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.18 | 6.18 | 6.18 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.36 | 6.36 | 6.36 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.19 | 6.19 | 6.19 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.58 | 6.58 | 6.58 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 7.38 | 7.45 | ChEMBL |
| 5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.93 | 5.93 | 5.93 | ChEMBL |
| 5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.96 | 5.96 | 5.96 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.72 | 5.72 | 5.72 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.15 | 6.15 | 6.15 | ChEMBL |
| H3 | HRH3 | Human | Histamine | A | pKi | 6.15 | 6.15 | 6.15 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| FPR3 | FPR3 | Human | Formylpeptide | A | pIC50 | 5.38 | 5.38 | 5.38 | ChEMBL |
| GPR183 | GP183 | Human | Orphan | A | pIC50 | 5.3 | 5.3 | 5.3 | ChEMBL |
| GPR35 | GPR35 | Human | Orphan | A | pIC50 | 5.39 | 5.39 | 5.39 | ChEMBL |
| GPR119 | GP119 | Human | GPR18, GPR55 and GPR119 | A | pIC50 | 5.42 | 5.42 | 5.42 | ChEMBL |
| C5a1 | C5AR1 | Human | Complement peptide | A | pIC50 | 5.23 | 5.23 | 5.23 | ChEMBL |
| FFA4 | FFAR4 | Human | Free fatty acid | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.46 | 5.46 | 5.46 | ChEMBL |
| FPR2/ALX | FPR2 | Human | Formylpeptide | A | pIC50 | 5.29 | 5.29 | 5.29 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.32 | 5.32 | 5.32 | ChEMBL |
| apelin | APJ | Human | Apelin | A | pIC50 | 5.47 | 5.47 | 5.47 | ChEMBL |
| GLP-1 | GLP1R | Human | Glucagon | B1 | pIC50 | 5.42 | 5.42 | 5.42 | ChEMBL |
| FPR1 | FPR1 | Human | Formylpeptide | A | pIC50 | 4.85 | 4.85 | 4.85 | ChEMBL |
| S1P1 | S1PR1 | Human | Lysophospholipid (S1P) | A | pIC50 | 5.41 | 5.41 | 5.41 | ChEMBL |
| ADGRF1 | AGRF1 | Human | ADGRF | B2 | pIC50 | 5.41 | 5.41 | 5.41 | ChEMBL |