ECONAZOLE
| SMILES | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 |
| InChIKey | LEZWWPYKPKIXLL-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 3 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 380.0 |
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 |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 5.57 | 5.57 | 5.57 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 5.7 | 5.7 | 5.7 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 5.07 | 5.07 | 5.07 | ChEMBL |
| Y2 | NPY2R | Human | Neuropeptide Y | A | pKi | 4.96 | 4.96 | 4.96 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.8 | 5.8 | 5.8 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 4.43 | 4.43 | 4.43 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 4.5 | 4.5 | 4.5 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.13 | 5.13 | 5.13 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.34 | 5.34 | 5.34 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.79 | 5.79 | 5.79 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.53 | 6.53 | 6.53 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pKi | 5.19 | 5.19 | 5.19 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.42 | 6.42 | 6.42 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.94 | 5.94 | 5.94 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.34 | 5.34 | 5.34 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pKi | 5.49 | 5.49 | 5.49 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.03 | 5.03 | 5.03 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.3 | 5.3 | 5.3 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.2 | 5.2 | 5.2 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.94 | 5.94 | 5.94 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 5.79 | 5.79 | 5.79 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 6.29 | 6.29 | 6.29 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pKi | 5.74 | 5.74 | 5.74 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pKi | 5.46 | 5.46 | 5.46 | ChEMBL |
| A2A | AA2AR | Human | Adenosine | A | pKi | 5.09 | 5.09 | 5.09 | ChEMBL |
| A1 | AA1R | Human | Adenosine | A | pKi | 5.01 | 5.01 | 5.01 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 5.64 | 5.64 | 5.64 | ChEMBL |
| CB1 | CNR1 | Human | Cannabinoid | A | pKi | 4.54 | 4.54 | 4.54 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.37 | 5.37 | 5.37 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 8.35 | 8.35 | 8.35 | Drug Central |
| Y2 | NPY2R | Human | Neuropeptide Y | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| δ | OPRD | Human | Opioid | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| κ | OPRK | Human | Opioid | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| NK1 | NK1R | Human | Tachykinin | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| CB1 | CNR1 | Human | Cannabinoid | A | pKi | 8.34 | 8.34 | 8.34 | Drug Central |
| A1 | AA1R | Human | Adenosine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| A2A | AA2AR | Human | Adenosine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| A3 | AA3R | Human | Adenosine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 8.35 | 8.35 | 8.35 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 4.66 | 4.66 | 4.66 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 5.23 | 5.23 | 5.23 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 5.22 | 5.22 | 5.22 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 4.67 | 4.67 | 4.67 | ChEMBL |
| Y2 | NPY2R | Human | Neuropeptide Y | A | pIC50 | 4.7 | 4.9 | 5.1 | ChEMBL |
| Y1 | NPY1R | Human | Neuropeptide Y | A | pIC50 | 5.29 | 5.29 | 5.29 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 5.8 | 5.8 | 5.8 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 5.05 | 5.05 | 5.05 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pIC50 | 4.4 | 4.4 | 4.4 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pIC50 | 4.44 | 4.44 | 4.44 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 5.21 | 5.21 | 5.21 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.36 | 5.36 | 5.36 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.67 | 5.67 | 5.67 | ChEMBL |
| NK1 | NK1R | Human | Tachykinin | A | pIC50 | 4.93 | 4.93 | 4.93 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.75 | 5.75 | 5.75 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 5.17 | 5.17 | 5.17 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.49 | 5.49 | 5.49 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.04 | 5.04 | 5.04 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pIC50 | 5.03 | 5.03 | 5.03 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 4.79 | 4.79 | 4.79 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 4.96 | 4.96 | 4.96 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 4.92 | 4.92 | 4.92 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.39 | 5.39 | 5.39 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 5.32 | 5.32 | 5.32 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pIC50 | 5.84 | 5.84 | 5.84 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pIC50 | 5.49 | 5.49 | 5.49 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pIC50 | 5.07 | 5.07 | 5.07 | ChEMBL |
| A2A | AA2AR | Human | Adenosine | A | pIC50 | 4.83 | 4.83 | 4.83 | ChEMBL |
| A1 | AA1R | Human | Adenosine | A | pIC50 | 4.77 | 4.77 | 4.77 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 5.25 | 5.25 | 5.25 | ChEMBL |
| CB1 | CNR1 | Human | Cannabinoid | A | pIC50 | 4.44 | 4.44 | 4.44 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.4 | 4.4 | 4.4 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.32 | 8.32 | 8.32 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.33 | 8.33 | 8.33 | Drug Central |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |