aripiprazole
SMILES | O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl |
InChIKey | CEUORZQYGODEFX-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 1 |
Rotatable bonds | 7 |
Molecular weight (Da) | 447.1 |
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 |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.2 | 8.2 | 8.2 | Guide to Pharmacology |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.1 | 6.1 | 6.1 | Guide to Pharmacology |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 7.2 | 7.2 | 7.2 | Guide to Pharmacology |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.5 | 7.8 | 8.1 | Guide to Pharmacology |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.6 | 7.6 | 7.6 | Guide to Pharmacology |
5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 6.8 | 6.8 | 6.8 | Guide to Pharmacology |
H1 | HRH1 | Human | Histamine | A | pKi | 7.5 | 7.5 | 7.5 | Guide to Pharmacology |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.8 | 7.8 | 7.8 | Guide to Pharmacology |
D4 | DRD4 | Rat | Dopamine | A | pKi | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
D2 | DRD2 | Rat | Dopamine | A | pKi | 9.7 | 9.7 | 9.7 | Guide to Pharmacology |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 7.0 | 7.66 | 8.0 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pKi | 7.0 | 7.38 | 7.6 | ChEMBL |
D2 | DRD2 | Rat | Dopamine | A | pKi | 8.01 | 8.53 | 9.1 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pKi | 6.0 | 6.89 | 7.36 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pKi | 7.0 | 7.54 | 8.05 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 7.7 | 8.4 | 9.4 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.94 | 6.25 | 6.51 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.24 | 6.67 | 7.05 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.86 | 9.44 | ChEMBL |
H3 | HRH3 | Human | Histamine | A | pKi | 5.63 | 5.63 | 5.63 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 7.04 | 7.74 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 7.72 | 8.34 | 9.1 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.2 | 8.03 | 9.1 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.52 | 8.1 | 8.77 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 8.01 | 8.91 | 9.7 | ChEMBL |
5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 6.79 | 6.79 | 6.79 | PDSP Ki database |
D3 | DRD3 | Rat | Dopamine | A | pKi | 8.04 | 8.2 | 8.35 | PDSP Ki database |
D5 | DRD5 | Rat | Dopamine | A | pKi | 5.92 | 5.92 | 5.92 | PDSP Ki database |
D1 | DRD1 | Rat | Dopamine | A | pKi | 5.71 | 6.05 | 6.39 | PDSP Ki database |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.84 | 7.84 | 7.84 | PDSP Ki database |
D4 | DRD4 | Rat | Dopamine | A | pKi | 6.29 | 6.44 | 6.59 | PDSP Ki database |
D2 | DRD2 | Rat | Dopamine | A | pKi | 8.33 | 9.0 | 9.4 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.3 | 8.17 | 8.77 | PDSP Ki database |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.75 | 7.04 | 7.2 | PDSP Ki database |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.07 | 5.1 | PDSP Ki database |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 5.91 | 6.15 | 6.64 | PDSP Ki database |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 6.11 | 6.49 | 7.05 | PDSP Ki database |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 7.36 | 7.76 | 8.02 | PDSP Ki database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.17 | 5.17 | 5.17 | PDSP Ki database |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 5.33 | 5.33 | 5.33 | PDSP Ki database |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.82 | 5.82 | 5.82 | PDSP Ki database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 5.63 | 5.63 | 5.63 | PDSP Ki database |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.46 | 7.46 | 7.47 | PDSP Ki database |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 7.13 | 7.13 | 7.13 | PDSP Ki database |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.99 | 6.99 | 6.99 | PDSP Ki database |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.42 | 7.42 | 7.43 | PDSP Ki database |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 6.85 | 6.85 | 6.85 | PDSP Ki database |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.71 | 6.06 | 6.41 | PDSP Ki database |
D2 | DRD2 | Human | Dopamine | A | pKi | 8.36 | 8.88 | 9.47 | PDSP Ki database |
D4 | DRD4 | Human | Dopamine | A | pKi | 6.0 | 6.14 | 6.29 | PDSP Ki database |
D5 | DRD5 | Human | Dopamine | A | pKi | 5.59 | 5.69 | 5.78 | PDSP Ki database |
H1 | HRH1 | Human | Histamine | A | pKi | 7.53 | 7.56 | 7.6 | PDSP Ki database |
H4 | HRH4 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | 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 |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 7.66 | 8.0 | 8.34 | PDSP Ki database |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 6.74 | 6.99 | 7.12 | PDSP Ki database |
H3 | HRH3 | Guinea pig | Histamine | A | pKi | 6.65 | 6.65 | 6.65 | PDSP Ki database |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 7.59 | 7.59 | 7.6 | PDSP Ki database |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.72 | 6.08 | PDSP Ki database |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.46 | 9.11 | 9.44 | PDSP Ki database |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.45 | 5.45 | 5.46 | PDSP Ki database |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.79 | 6.79 | 6.79 | PDSP Ki database |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.01 | 8.5 | 9.0 | PDSP Ki database |
H2 | HRH2 | Human | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
κ | OPRK | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
μ | OPRM | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.25 | 8.82 | 9.4 | PDSP Ki database |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.82 | 7.82 | 8.47 | PDSP Ki database |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 7.07 | 7.4 | 7.82 | PDSP Ki database |
M3 | ACM3 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.33 | 5.33 | 5.33 | PDSP Ki database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
5-HT1A | A0A4X1UTF5 | Pig | 5-Hydroxytryptamine | A | pKi | 7.06 | 7.06 | 7.06 | PDSP Ki database |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pKi | 8.23 | 8.23 | 8.23 | Drug Central |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.26 | 8.26 | 8.26 | Drug Central |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 8.27 | 8.27 | 8.27 | Drug Central |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
α1A | ADA1A | Human | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
D1 | DRD1 | Human | Dopamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
D3 | DRD3 | Human | Dopamine | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
D4 | DRD4 | Human | Dopamine | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
D5 | DRD5 | Human | Dopamine | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
H1 | HRH1 | Human | Histamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
D4 | DRD4 | Rat | Dopamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
D2 | DRD2 | Rat | Dopamine | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 7.0 | 7.21 | 7.42 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.17 | 8.17 | 8.17 | Drug Central |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.0 | 7.0 | 7.0 | ChEMBL |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 8.13 | 8.13 | 8.13 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pKi | 9.1 | 9.1 | 9.1 | Guide to Pharmacology |
D5 | DRD5 | Human | Dopamine | A | pKi | 5.8 | 5.86 | 5.98 | ChEMBL |
δ | OPRD | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 7.7 | 7.7 | 7.7 | Guide to Pharmacology |
5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 8.09 | 8.09 | 8.09 | Drug Central |
CB1 | CNR1 | Rat | Cannabinoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 7.12 | 7.43 | 7.74 | ChEMBL |
H1 | HRH1 | Guinea pig | Histamine | A | pKi | 7.0 | 7.15 | 7.31 | ChEMBL |
H1 | HRH1 | Guinea pig | Histamine | A | pKi | 8.15 | 8.15 | 8.15 | Drug Central |
D1 | DRD1 | Rat | Dopamine | A | pKi | 5.71 | 7.4 | 9.1 | ChEMBL |
D1 | DRD1 | Rat | Dopamine | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.05 | 7.05 | 7.05 | ChEMBL |
D4 | DRD4 | Rat | Dopamine | A | pKi | 6.29 | 6.29 | 6.29 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
H1 | HRH1 | Human | Histamine | A | pIC50 | 6.38 | 6.38 | 6.38 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pIC50 | 5.93 | 5.93 | 5.93 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pIC50 | 6.77 | 6.77 | 6.77 | ChEMBL |
5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.47 | 8.47 | 8.47 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 5.86 | 5.86 | 5.86 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pEC50 | 7.7 | 7.71 | 7.71 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pIC50 | 7.09 | 7.09 | 7.09 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 5.55 | 5.75 | 5.96 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pEC50 | 6.35 | 6.84 | 7.62 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 7.42 | 7.96 | 9.0 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pEC50 | 5.96 | 7.58 | 9.0 | ChEMBL |
D3 | DRD3 | Rat | Dopamine | A | pIC50 | 8.13 | 8.13 | 8.13 | Drug Central |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.12 | 8.12 | 8.12 | Drug Central |
D2 | DRD2 | Human | Dopamine | A | pEC50 | 7.42 | 7.42 | 7.42 | Guide to Pharmacology |
NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 4.9 | 4.9 | 4.9 | ChEMBL |
D3 | DRD3 | Rat | Dopamine | A | pIC50 | 7.42 | 7.42 | 7.42 | ChEMBL |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pIC50 | 7.59 | 7.59 | 7.59 | ChEMBL |