calhex 231
| SMILES | Clc1ccc(cc1)C(=O)N[C@H]1CCCC[C@@H]1N[C@@H](c1cccc2c1cccc2)C |
| InChIKey | YTFUQWWKTIWYEY-CQLNOVPUSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 406.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
| Ligand site mutations | CaS |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.7 | 7.7 | 8.7 | Guide to Pharmacology |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.0 | 7.15 | 8.3 | Guide to Pharmacology |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 5.7 | 6.65 | 7.6 | Guide to Pharmacology |
| α2B | ADA2B | Rat | Adrenoceptors | A | pKi | 7.28 | 7.28 | 7.28 | ChEMBL |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 5.27 | 5.27 | 5.27 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.32 | 6.89 | 7.46 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 5.59 | 5.59 | 5.59 | ChEMBL |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 5.55 | 5.55 | 5.55 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.03 | 6.05 | 6.07 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.95 | 7.9 | 8.57 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.84 | 5.84 | 5.84 | ChEMBL |
| α2A | ADA2A | Pig | Adrenoceptors | A | pKi | 6.32 | 6.32 | 6.32 | PDSP Ki database |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.02 | 6.02 | 6.02 | PDSP Ki database |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 5.71 | 5.71 | 5.71 | PDSP Ki database |
| α2A | ADA2A | Mouse | Adrenoceptors | A | pKi | 7.36 | 7.36 | 7.36 | PDSP Ki database |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.67 | 6.67 | 6.67 | PDSP Ki database |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.08 | 7.22 | 7.36 | ChEMBL |
| α2B | ADA2B | Rat | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α2B | ADA2B | Rat | Adrenoceptors | A | pEC50 | 7.26 | 7.26 | 7.26 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 5.98 | 5.98 | 5.98 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pEC50 | 6.55 | 6.55 | 6.55 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 5.2 | 5.2 | 5.2 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 5.76 | 5.76 | 5.76 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.53 | 6.53 | 6.53 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pEC50 | 8.39 | 8.89 | 9.21 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.59 | 5.59 | 5.59 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pEC50 | 8.08 | 8.08 | 8.08 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pEC50 | 8.14 | 8.14 | 8.14 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pEC50 | 8.07 | 8.07 | 8.07 | Drug Central |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pEC50 | 8.23 | 8.23 | 8.23 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pEC50 | 8.02 | 8.2 | 8.47 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.25 | 8.25 | 8.25 | Drug Central |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pEC50 | 5.95 | 5.95 | 5.95 | ChEMBL |