PD-140548
SMILES | OC(=O)C[C@H](NC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccccc1 |
InChIKey | PGOLWKTUHWHYJS-KUAXMQRVSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 4 |
Rotatable bonds | 10 |
Molecular weight (Da) | 557.3 |
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 |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 4.66 | 4.66 | 4.66 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.24 | 5.24 | 5.24 | ChEMBL |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.48 | 5.48 | 5.48 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.33 | 5.33 | 5.33 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.04 | 5.04 | 5.04 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 5.22 | 5.22 | 5.22 | PDSP Ki database |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 4.4 | 4.78 | 5.2 | PDSP Ki database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 9.4 | 9.4 | 9.4 | PDSP Ki database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.33 | 8.33 | 8.33 | Drug Central |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.35 | 8.35 | 8.35 | Drug Central |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.21 | 5.21 | 5.21 | PDSP Ki database |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 4.5 | 4.5 | 4.5 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
MRGPRX1 | MRGX1 | Human | A orphans | A | pEC50 | 3.53 | 3.53 | 3.53 | Guide to Pharmacology |