CHEMBL4083252
SMILES | COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1 |
InChIKey | RRTCFJGKAMKAIY-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 7 |
Hydrogen bond donors | 0 |
Rotatable bonds | 8 |
Molecular weight (Da) | 423.2 |
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 |
D5 | DRD5 | Human | Dopamine | A | pKi | 5.52 | 5.52 | 5.52 | ChEMBL |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.69 | 5.69 | 5.69 | ChEMBL |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.03 | 7.03 | 7.03 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.62 | 6.62 | 6.62 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.36 | 6.36 | 6.36 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pKi | 6.06 | 6.06 | 6.06 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.89 | 6.89 | 6.89 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pKi | 7.4 | 7.4 | 7.4 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pKi | 6.14 | 6.14 | 6.14 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pKi | 7.31 | 7.31 | 7.31 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.66 | 6.66 | 6.66 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.38 | 7.38 | 7.38 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.8 | 6.8 | 6.8 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.19 | 8.2 | 8.22 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.85 | 5.85 | 5.85 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 9.05 | 9.36 | 9.66 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 6.24 | 6.47 | 6.58 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
D4 | DRD4 | Human | Dopamine | A | pEC50 | 6.45 | 6.45 | 6.45 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pEC50 | 6.78 | 6.78 | 6.78 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pIC50 | 8.06 | 8.06 | 8.06 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 6.48 | 6.48 | 6.48 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pEC50 | 6.59 | 6.59 | 6.59 | ChEMBL |