MRS1062
| SMILES | COc1ccc2c(c1)C(=O)C(C(O2)(C#Cc1ccccc1)c1ccccc1)O |
| InChIKey | ITOHYACNWAMSCT-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 2 |
| Molecular weight (Da) | 370.1 |
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 | 4.41 | 4.41 | 4.41 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 5.23 | 5.23 | 5.23 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 4.98 | 4.98 | 4.98 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 4.97 | 4.97 | 4.97 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 4.6 | 4.6 | 4.6 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 4.5 | 4.5 | 4.5 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.93 | 6.93 | 6.93 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.3 | 6.3 | 6.3 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 6.23 | 6.23 | 6.23 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 5.34 | 5.34 | 5.34 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.04 | 5.04 | 5.04 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.67 | 6.67 | 6.67 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.99 | 5.99 | 5.99 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.39 | 6.39 | 6.39 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 5.11 | 5.11 | 5.11 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 5.18 | 5.18 | 5.18 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.35 | 8.35 | 8.35 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| B2 | BKRB2 | Human | Bradykinin | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| MC3 | MC3R | Human | Melanocortin | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| MC4 | MC4R | Human | Melanocortin | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| δ | OPRD | Human | Opioid | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
| κ | OPRK | Human | Opioid | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| CCR2 | CCR2 | Human | Chemokine | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
| CCR4 | CCR4 | Human | Chemokine | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| A3 | AA3R | Human | Adenosine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.74 | 5.74 | 5.74 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.17 | 6.17 | 6.17 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.97 | 5.97 | 5.97 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| D4 | DRD4 | Human | Dopamine | A | pKi | 5.21 | 5.21 | 5.21 | ChEMBL |
| B2 | BKRB2 | Human | Bradykinin | A | pKi | 5.12 | 5.12 | 5.12 | ChEMBL |
| ETA | EDNRA | Human | Endothelin | A | pKi | 4.79 | 4.79 | 4.79 | ChEMBL |
| ETA | EDNRA | Human | Endothelin | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
| MC4 | MC4R | Human | Melanocortin | A | pKi | 4.88 | 4.88 | 4.88 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pKi | 5.05 | 5.05 | 5.05 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 5.55 | 5.55 | 5.55 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pKi | 5.18 | 5.18 | 5.18 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pKi | 5.19 | 5.19 | 5.19 | ChEMBL |
| CCR2 | CCR2 | Human | Chemokine | A | pKi | 5.37 | 5.37 | 5.37 | ChEMBL |
| CCR4 | CCR4 | Human | Chemokine | A | pKi | 4.94 | 4.94 | 4.94 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.36 | 8.36 | 8.36 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKB | 7.25 | 7.25 | 7.25 | Guide to Pharmacology |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 4.07 | 4.07 | 4.07 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 4.98 | 4.98 | 4.98 | ChEMBL |
| MC3 | MC3R | Human | Melanocortin | A | pIC50 | 4.91 | 4.91 | 4.91 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 4.36 | 4.36 | 4.36 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 4.37 | 4.37 | 4.37 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 6.51 | 6.51 | 6.51 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.44 | 5.44 | 5.44 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 6.04 | 6.04 | 6.04 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.04 | 5.04 | 5.04 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 4.71 | 4.71 | 4.71 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.39 | 6.39 | 6.39 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.45 | 5.45 | 5.45 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 5.92 | 5.92 | 5.92 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 4.72 | 4.72 | 4.72 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 4.7 | 4.7 | 4.7 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 8.2 | 8.2 | 8.2 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 8.33 | 8.33 | 8.33 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.29 | 5.29 | 5.29 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.5 | 5.5 | 5.5 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.82 | 5.82 | 5.82 | ChEMBL |
| D4 | DRD4 | Human | Dopamine | A | pIC50 | 4.75 | 4.75 | 4.75 | ChEMBL |
| B2 | BKRB2 | Human | Bradykinin | A | pIC50 | 4.89 | 4.89 | 4.89 | ChEMBL |
| ETA | EDNRA | Human | Endothelin | A | pIC50 | 4.58 | 4.58 | 4.58 | ChEMBL |
| MC4 | MC4R | Human | Melanocortin | A | pIC50 | 4.86 | 4.86 | 4.86 | ChEMBL |
| MC5 | MC5R | Human | Melanocortin | A | pIC50 | 5.02 | 5.02 | 5.02 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.95 | 5.0 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pIC50 | 5.1 | 5.1 | 5.1 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pIC50 | 4.78 | 4.78 | 4.78 | ChEMBL |
| NK2 | NK2R | Human | Tachykinin | A | pIC50 | 4.71 | 4.71 | 4.71 | ChEMBL |
| CCR2 | CCR2 | Human | Chemokine | A | pIC50 | 4.96 | 4.96 | 4.96 | ChEMBL |
| CCR4 | CCR4 | Human | Chemokine | A | pIC50 | 4.66 | 4.66 | 4.66 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 5.2 | 5.2 | 5.2 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pIC50 | 4.76 | 4.76 | 4.76 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.75 | 4.75 | 4.75 | ChEMBL |