ARIPIPRAZOLE
ID: CHEMBL1112
Name: ARIPIPRAZOLE
Max Phase:
Approved
Learn more
First Approval: 2002
Molecular Formula: C23H27Cl2N3O2
Molecular Weight: 448.39
Molecule Type: Small molecule
Synonyms and Trade Names:
ABILIFY MYCITE
ARIPIPRAZOL
ARIPIPRAZOLE
ARIPIPREX
NSC-759266
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
BindingDB Patent Bioactivity Data
PubChem BioAssays
SARS-CoV-2 Screening Data
Active Ingredient of a Prodrug
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
AstraZeneca DMPK/physicochemical
FDA Orange Book Drugs
British National Formulary (BNF)
Clinical Candidate Compounds
Curated Drug Pharmacokinetic Data
United States Adopted Names (USAN)
CO-ADD Antimicrobial Screening
Fraunhofer Institute HDAC6 screening
IMI-CARE SARS-CoV-2 Data
EU-OPENSCREEN
European Medicines Agency (EMA)
Karolinska Institute dNTPase SAMHD1 screening
Alternative forms of compound CHEMBL1112
5
Showing 1-5
out of 24 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Psychomotor Agitation
|
Agitation
| 4 | |||
| 2. |
Autistic Disorder
|
autism
| 4 | |||
| 3. |
Bipolar Disorder
|
bipolar I disorder
bipolar disorder
| 4 | |||
| 4. |
Depressive Disorder, Major
|
major depressive disorder
unipolar depression
| 4 | |||
| 5. |
Schizophrenia
|
schizophrenia
| 4 |
Showing 1-5
out of 24 records
5
Showing 1-3
out of 3 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Serotonin 2a (5-HT2a) receptor antagonist
|
ANTAGONIST
|
Serotonin 2a (5-HT2a) receptor
|
SINGLE PROTEIN
|
Homo sapiens
|
---
| ||
| 2. |
Serotonin 1a (5-HT1a) receptor partial agonist
|
PARTIAL AGONIST
|
Serotonin 1a (5-HT1a) receptor
|
SINGLE PROTEIN
|
Homo sapiens
|
---
| ||
| 3. |
Dopamine D2 receptor partial agonist
|
PARTIAL AGONIST
|
Dopamine D2 receptor
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-3
out of 3 records
5
Showing 1-2
out of 2 records
| # | Warning Type | Warning Class | EFO ID for Warning Class | Description | EFO ID | EFO Term | Country/Year | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Black Box Warning
|
psychiatric toxicity
|
---
|
---
|
---
| United States | ||
| 2. |
Black Box Warning
|
---
|
---
|
---
|
---
|
---
| United States |
Showing 1-2
out of 2 records
Compounds similar to CHEMBL1112
Compounds with at least 85% similarity.
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1 - 4 out of 5
Bioactivity Summary
Total
860
Ki
AC50
Activity
IC50
EC50
Inhibition
Emax
ED50
Potency
MED
Fu
Ratio Ki
Ratio
Ratio ED50
CL
Intrinsic activity
T1/2
deltalog(Tau/KA)
Ac50
Cp
Other
Assay Summary
Total
828
B - Binding
F - Functional
A - ADME
T - Toxicity
P - Physicochemical
U - Unassigned
Target Summary
Total
180
Membrane receptor
N/A
Enzyme
Transporter
Ion channel
Transcription factor
Epigenetic regulator
Unclassified protein
Other cytosolic protein
Other membrane protein
Histogram Settings
|
Total
99
Journal:
J Med Chem
Bioorg Med Chem Lett
Eur J Med Chem
N/A
Bioorg Med Chem
Drug Metab Dispos
Med Chem Res
Medchemcomm
Proc Natl Acad Sci U S A
PLoS Comput Biol
ACS Med Chem Lett
Toxicol Sci
Drug Discov Today
Nat Commun
iScience
The table below displays ChEMBL targets which are predicted to interact with ARIPIPRAZOLE (CHEMBL1112). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ARIPIPRAZOLE (CHEMBL1112) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | inactive | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
448.39
Molecular Weight (Monoisotopic):
447.1480
AlogP:
4.86
#Rotatable Bonds:
7
Polar Surface Area:
44.81
Molecular Species:
NEUTRAL
HBA:
4
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
13.51
CX Basic pKa:
7.46
CX LogP:
4.90
CX LogD:
4.57
Aromatic Rings:
2
Heavy Atoms:
30
QED Weighted:
0.61
Np Likeness Score:
-1.16
UniChem Connectivity Layer Cross References for
CHEMBL1112
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1112 | ||||
| DB01238 | ||||
| 9SC | ||||
| 34 | ||||
| 12014488 |
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