KETOCONAZOLE
| SMILES | CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 |
| InChIKey | XMAYWYJOQHXEEK-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 7 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 7 |
| Molecular weight (Da) | 530.1 |
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 |
| GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pKd | 6.09 | 8.39 | 9.66 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.21 | 5.21 | 5.21 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 4.9 | 4.9 | 4.9 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 5.24 | 5.24 | 5.24 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 4.84 | 4.84 | 4.84 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 5.08 | 5.08 | 5.08 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 4.67 | 4.67 | 4.67 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.13 | 5.13 | 5.13 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.03 | 5.03 | 5.03 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 5.35 | 5.35 | 5.35 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.33 | 8.33 | 8.33 | Drug Central |
| δ | OPRD | Human | Opioid | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pKd | 8.02 | 8.02 | 8.02 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pIC50 | 5.7 | 5.7 | 5.7 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 4.87 | 4.87 | 4.87 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 4.64 | 4.64 | 4.64 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 4.76 | 4.76 | 4.76 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 4.45 | 4.45 | 4.45 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.9 | 4.97 | 5.05 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 4.74 | 4.74 | 4.74 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 4.66 | 4.66 | 4.66 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 4.7 | 4.7 | 4.7 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 4.58 | 4.58 | 4.58 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.4 | 4.58 | 5.1 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.35 | 8.35 | 8.35 | Drug Central |