CHEMBL458001
SMILES | O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1 |
InChIKey | IIGRUZXPSNFKHF-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 2 |
Rotatable bonds | 6 |
Molecular weight (Da) | 499.2 |
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 |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.28 | 6.28 | 6.28 | ChEMBL |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.38 | 6.38 | 6.38 | ChEMBL |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.31 | 6.31 | 6.31 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 6.81 | 6.81 | 6.81 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.52 | 7.52 | 7.52 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.64 | 5.64 | 5.64 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.09 | 6.09 | 6.09 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.22 | 7.22 | 7.22 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 5.28 | 5.28 | 5.28 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
MRGPRX1 | MRGX1 | Human | A orphans | A | pEC50 | 5.08 | 5.08 | 5.08 | ChEMBL |