quetiapine
SMILES | OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2 |
InChIKey | URKOMYMAXPYINW-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 1 |
Rotatable bonds | 5 |
Molecular weight (Da) | 383.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | Yes |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
H1 | HRH1 | Guinea pig | Histamine | A | pKi | 7.4 | 7.4 | 7.4 | ChEMBL |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.0 | 6.67 | 7.34 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.0 | 7.11 | 7.21 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.6 | 7.2 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.0 | 6.52 | 6.9 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pKi | 7.68 | 7.97 | 8.34 | ChEMBL |
D2 | DRD2 | Rat | Dopamine | A | pKi | 6.75 | 6.75 | 6.75 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pKi | 5.66 | 5.75 | 5.8 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pKi | 7.0 | 7.35 | 7.7 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.03 | 6.03 | 6.03 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.37 | 6.07 | 6.67 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.85 | 5.85 | 5.85 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 6.6 | 6.73 | 6.87 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.42 | 5.71 | 5.85 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.0 | 6.57 | 7.25 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.0 | 6.36 | 6.6 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.92 | 7.51 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.57 | 7.1 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 6.0 | 6.64 | 7.2 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 6.7 | 7.51 | PDSP Ki database |
D2 | DRD2 | Human | Dopamine | A | pKi | 5.85 | 6.49 | 7.8 | PDSP Ki database |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 5.39 | 6.07 | 7.48 | PDSP Ki database |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 6.44 | 6.82 | 7.09 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.36 | 6.5 | 6.64 | PDSP Ki database |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.44 | 5.75 | 6.21 | PDSP Ki database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 6.07 | 6.79 | 7.0 | PDSP Ki database |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.87 | 6.09 | 6.2 | PDSP Ki database |
H1 | HRH1 | Human | Histamine | A | pKi | 7.72 | 8.15 | 8.66 | PDSP Ki database |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.65 | 5.65 | 5.65 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 6.5 | 6.55 | 6.6 | Guide to Pharmacology |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.69 | 5.83 | 5.96 | PDSP Ki database |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.7 | 5.7 | 5.7 | Guide to Pharmacology |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.52 | 6.25 | PDSP Ki database |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.9 | 5.9 | 5.9 | Guide to Pharmacology |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.62 | 5.76 | 5.9 | PDSP Ki database |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
5-HT1F | 5HT1F | Human | 5-Hydroxytryptamine | A | pKi | 5.6 | 5.6 | 5.6 | Guide to Pharmacology |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.4 | 6.85 | 7.0 | Guide to Pharmacology |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.07 | 7.07 | 7.07 | PDSP Ki database |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.51 | 5.57 | 5.64 | PDSP Ki database |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.74 | 6.33 | 6.77 | PDSP Ki database |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.92 | 5.92 | 5.92 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.0 | 5.6 | 6.15 | PDSP Ki database |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.14 | 6.31 | 6.65 | PDSP Ki database |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.67 | 5.67 | 5.67 | ChEMBL |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.52 | 5.58 | 5.71 | PDSP Ki database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.41 | 7.41 | 7.41 | PDSP Ki database |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.32 | 7.32 | 7.32 | ChEMBL |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.66 | 7.66 | 7.66 | PDSP Ki database |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 5.44 | 5.49 | 5.65 | PDSP Ki database |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.13 | 6.36 | 7.05 | PDSP Ki database |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.46 | 7.27 | 7.54 | PDSP Ki database |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.0 | 5.15 | 5.3 | PDSP Ki database |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.0 | 5.15 | 5.3 | PDSP Ki database |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.89 | 5.99 | 6.15 | PDSP Ki database |
D1 | DRD1 | Human | Dopamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pKi | 7.2 | 7.2 | 7.2 | Guide to Pharmacology |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.08 | 6.59 | 8.04 | PDSP Ki database |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
D4 | DRD4 | Human | Dopamine | A | pKi | 5.52 | 5.7 | 5.98 | PDSP Ki database |
D4 | DRD4 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
D5 | DRD5 | Human | Dopamine | A | pKi | 5.76 | 5.79 | 5.82 | PDSP Ki database |
D5 | DRD5 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
H1 | HRH1 | Human | Histamine | A | pKi | 8.0 | 8.35 | 8.7 | Guide to Pharmacology |
H2 | HRH2 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
H4 | HRH4 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
PAF | PTAFR | Human | Platelet-activating factor | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
EP3 | PE2R3 | Human | Prostanoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
EP4 | PE2R4 | Human | Prostanoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
TP | TA2R | Human | Prostanoid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 5.89 | 5.89 | 5.89 | PDSP Ki database |
D3 | DRD3 | Rat | Dopamine | A | pKi | 6.19 | 6.4 | 6.74 | PDSP Ki database |
CB1 | CNR1 | Rat | Cannabinoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
M4 | ACM4 | Rat | Acetylcholine (muscarinic) | A | pKi | 6.18 | 6.18 | 6.18 | PDSP Ki database |
δ | OPRD | Mouse | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
μ | OPRM | Rat | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 7.87 | 7.87 | 7.87 | ChEMBL |
α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
CCK2 | GASR | Rat | Cholecystokinin | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 5.77 | 5.8 | 5.82 | PDSP Ki database |
M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 6.2 | 6.2 | 6.2 | PDSP Ki database |
5-HT7 | 5HT7R | Mouse | 5-Hydroxytryptamine | A | pKi | 6.54 | 6.54 | 6.54 | PDSP Ki database |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 6.09 | 6.37 | 6.64 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.61 | 5.85 | 6.08 | PDSP Ki database |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 7.46 | 7.46 | 7.46 | ChEMBL |
H1 | HRH1 | Guinea pig | Histamine | A | pKi | 7.72 | 7.72 | 7.72 | PDSP Ki database |
H1 | HRH1 | Guinea pig | Histamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
H1 | HRH1 | Rat | Histamine | A | pKi | 7.68 | 7.82 | 7.96 | PDSP Ki database |
D1 | DRD1 | Rat | Dopamine | A | pKi | 5.37 | 5.92 | 6.41 | PDSP Ki database |
5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.27 | 5.29 | 5.3 | PDSP Ki database |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 6.87 | 6.87 | 6.87 | PDSP Ki database |
κ | OPRK | Guinea pig | Opioid | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
D4 | DRD4 | Rat | Dopamine | A | pKi | 5.7 | 5.81 | 5.93 | PDSP Ki database |
D2 | DRD2 | Rat | Dopamine | A | pKi | 6.48 | 6.8 | 7.16 | PDSP Ki database |
D2 | DRD2 | Rat | Dopamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 6.92 | 6.92 | 6.92 | PDSP Ki database |
H3 | HRH3 | Guinea pig | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
M3 | ACM3 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.4 | 5.64 | 5.88 | PDSP Ki database |
5-HT1D | F1MMU1 | Bovine | 5-Hydroxytryptamine | A | pKi | 5.21 | 5.21 | 5.21 | PDSP Ki database |
5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 5.42 | 5.42 | 5.42 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
H1 | HRH1 | Rat | Histamine | A | pIC50 | 7.4 | 7.4 | 7.4 | ChEMBL |
α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 7.0 | 7.0 | 7.0 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 6.38 | 6.38 | 6.38 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.8 | 5.8 | 5.8 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pIC50 | 7.4 | 7.4 | 7.4 | ChEMBL |
D2 | DRD2 | Rat | Dopamine | A | pIC50 | 6.48 | 6.48 | 6.48 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 5.6 | 5.6 | 5.6 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pIC50 | 6.37 | 6.37 | 6.37 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 6.67 | 6.67 | 6.67 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.58 | 5.58 | 5.58 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pIC50 | 5.93 | 5.93 | 5.93 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.93 | 6.93 | 6.93 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 5.88 | 5.88 | 5.88 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pIC50 | 8.17 | 8.17 | 8.17 | Drug Central |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 8.15 | 8.15 | 8.15 | Drug Central |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.19 | 8.19 | 8.19 | Drug Central |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 8.15 | 8.15 | 8.15 | Drug Central |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.52 | 5.52 | 5.52 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pIC50 | 8.15 | 8.15 | 8.15 | Drug Central |
α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 7.01 | 7.01 | 7.01 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 8.2 | 8.2 | 8.2 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.19 | 8.19 | 8.19 | Drug Central |
H1 | HRH1 | Human | Histamine | A | pIC50 | 8.08 | 8.08 | 8.08 | Drug Central |
α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 7.61 | 7.61 | 7.61 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 5.85 | 5.85 | 5.85 | ChEMBL |
α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 7.06 | 7.06 | 7.06 | ChEMBL |
α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.15 | 8.15 | 8.15 | Drug Central |
H1 | HRH1 | Rat | Histamine | A | pIC50 | 8.13 | 8.13 | 8.13 | Drug Central |