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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1112
CHEMBL1112
Compound Name ARIPIPRAZOLE
ChEMBL Synonyms ARIPIPRAZOLE | ABILIFY MYCITE KIT | ABILIFY MAINTENA | OPC-31 | ABILIFY | OPC-14597 | ABILIFY MAINTENA KIT
Max Phase 4 (Approved)
Trade Names ABILIFY MAINTENA KIT | ARIPIPRAZOLE | ABILIFY | ABILIFY MAINTENA | ABILIFY MYCITE KIT
Molecular Formula C23H27Cl2N3O2

Additional synonyms for CHEMBL1112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Standard InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27( ...
Download InChI
Standard InChI Key CEUORZQYGODEFX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1112

Molecule Features

CHEMBL1112 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D2 receptor partial agonist Dopamine D2 receptor DailyMed
Serotonin 1a (5-HT1a) receptor partial agonist Serotonin 1a (5-HT1a) receptor DailyMed
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Stress Disorders, Post-TraumaticD013313EFO:0001358post-traumatic stress disorder3ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease3ClinicalTrials
Anorexia NervosaD000856EFO:0004215anorexia nervosa3ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis4ATC
Psychotic DisordersD011618EFO:0005411schizoaffective disorder4ClinicalTrials
Depression, PostpartumD019052EFO:0007453postpartum depression3ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder4ClinicalTrials
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Depressive DisorderD003866EFO:0003761unipolar depression4ClinicalTrials
FDA
Diabetes MellitusD003920EFO:0000400diabetes mellitus2ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Fragile X SyndromeD005600Orphanet:908Fragile X syndrome2ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia4ClinicalTrials
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AlcoholismD000437EFO:0003829alcohol dependence3ClinicalTrials
Depressive Disorder, MajorD003865EFO:0003761unipolar depression4DailyMed
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Mental DisordersD001523EFO:0000677mental or behavioural disorder3ClinicalTrials
Psychomotor AgitationD0115954DailyMed
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Tourette SyndromeD005879EFO:0004895Tourette syndrome3ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
AggressionD000374EFO:0003015aggressive behavior4DailyMed
Asperger SyndromeD020817EFO:0003757Asperger syndrome2ClinicalTrials
Autistic DisorderD001321EFO:0003758autism4ClinicalTrials
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Child Development Disorders, PervasiveD002659EFO:0003756autism spectrum disorder2ClinicalTrials

Clinical Data

ClinicalTrials.gov ARIPIPRAZOLE
The Cochrane Collaboration ARIPIPRAZOLE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1112. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.999



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
448.4 447.148 4.86 7 44.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.67 3.76 3.54 2 30 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL1112. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AX - Other antipsychotics
N05AX12 - aripiprazole

ChemSpider ChemSpider:CEUORZQYGODEFX-UHFFFAOYSA-N
DailyMed aripiprazole
PubChem SID: 144205281 SID: 170465392 SID: 174006897 SID: 26719891 SID: 29215485 SID: 49666418
Wikipedia Aripiprazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1112



ACToR 24-29-3 129722-12-9
BindingDB 50130293
Brenda 18292
ChEBI 31236
ChemicalBook CB8210870
DrugBank DB01238
DrugCentral 242
eMolecules 901410
EPA CompTox Dashboard DTXSID3046083
FDA SRS 82VFR53I78
Guide to Pharmacology 34
Human Metabolome Database HMDB0005042
IBM Patent System D0F342E296049CE9CDA8EA9B4B382564
KEGG Ligand C12564
LINCS LSM-5776
Mcule MCULE-4329329262
Metabolights MTBLC31236
MolPort MolPort-002-885-808
NIH Clinical Collection SAM001246750
Nikkaji J573.417G
PDBe 9SC
PharmGKB PA10026
PubChem 60795
PubChem: Drugs of the Future 12014488
PubChem: Thomson Pharma 15103350 14759758
Selleck aripiprazole-abilify
SureChEMBL SCHEMBL8255
ZINC ZINC000001851149

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CEUORZQYGODEFX-UHFFFAOYSA-N spacer
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