PD-149164
| SMILES | OC(=O)CC(NC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(cc1)F |
| InChIKey | UZOOGOCMUARFDV-KEZCGYQASA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 4 |
| Rotatable bonds | 10 |
| Molecular weight (Da) | 575.3 |
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 |
| H1 | HRH1 | Human | Histamine | A | pKi | 6.4 | 7.72 | 8.6 | Guide to Pharmacology |
| H1 | HRH1 | Rat | Histamine | A | pKi | 8.26 | 8.41 | 8.7 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 5.07 | 5.07 | 5.07 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 5.68 | 5.68 | 5.68 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 4.78 | 4.78 | 4.78 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 6.13 | 6.13 | 6.13 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.12 | 5.12 | 5.12 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.56 | 6.56 | 6.56 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.15 | 8.67 | 9.14 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.6 | 5.6 | 5.6 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.48 | 6.48 | 6.48 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.92 | 5.92 | 5.92 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.98 | 5.98 | 5.98 | ChEMBL |
| 5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.51 | 5.51 | 5.51 | PDSP Ki database |
| 5-HT2C | 5HT2C | Mouse | 5-Hydroxytryptamine | A | pKi | 5.3 | 5.3 | 5.3 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.14 | 5.23 | 5.38 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Guinea pig | Histamine | A | pKi | 8.7 | 9.13 | 9.36 | PDSP Ki database |
| H1 | HRH1 | Human | Histamine | A | pKi | 5.0 | 7.87 | 8.6 | PDSP Ki database |
| H3 | HRH3 | Rat | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H1 | HRH1 | Rat | Histamine | A | pKi | 8.1 | 8.1 | 8.1 | PDSP Ki database |
| H4 | HRH4 | Human | Histamine | A | pKi | 5.54 | 5.54 | 5.54 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| H1 | HRH1 | Human | Histamine | A | pKi | 8.04 | 8.06 | 8.09 | Drug Central |
| H4 | HRH4 | Human | Histamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| H1 | HRH1 | Rat | Histamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| H2 | HRH2 | Human | Histamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.32 | 8.32 | 8.32 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 6.26 | 6.26 | 6.26 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pKi | 5.08 | 5.08 | 5.08 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 4.81 | 4.81 | 4.81 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 5.34 | 5.34 | 5.34 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 4.47 | 4.47 | 4.47 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.98 | 5.98 | 5.98 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 4.69 | 4.69 | 4.69 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.7 | 5.7 | 5.7 | ChEMBL |
| H1 | HRH1 | Human | Histamine | A | pIC50 | 7.18 | 7.69 | 8.2 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.16 | 5.16 | 5.16 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.86 | 5.86 | 5.86 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 5.63 | 5.63 | 5.63 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.43 | 5.43 | 5.43 | ChEMBL |
| H1 | HRH1 | Guinea pig | Histamine | A | pIC50 | 8.09 | 8.09 | 8.09 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.59 | 5.59 | 5.59 | ChEMBL |
| H2 | HRH2 | Human | Histamine | A | pIC50 | 5.08 | 5.08 | 5.08 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |
| TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 4.6 | 5.05 | 5.5 | ChEMBL |
| H1 | HRH1 | Guinea pig | Histamine | A | pIC50 | 7.92 | 7.99 | 8.06 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.9 | 5.31 | 5.9 | ChEMBL |