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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL716
CHEMBL716
Compound Name QUETIAPINE
ChEMBL Synonyms SEOTIAPIM XL | ICI-204636 | SEROQUEL XL | ZALURON XL | Seroquel XR | EBESQUE XL | ICI 204,636 | MINTRELEQ XL | BIQUELLE XL | TENPROLIDE XL | ZM-204636 | Seroquel | SEROQUEL XR | QUETIAPINE | SONDATE XL | PSYQUET XL | BRANCICO XL | ATROLAK XL | ZD-5077 | SEROQUEL | ZD5077 | QUETIAPINE FUMARATE | ZM 204,636
Max Phase 4 (Approved)
Trade Names SEOTIAPIM XL | EBESQUE XL | BIQUELLE XL | MINTRELEQ XL | Seroquel | TENPROLIDE XL | SEROQUEL XR | ATROLAK XL | BRANCICO XL | PSYQUET XL | SONDATE XL | QUETIAPINE FUMARATE | SEROQUEL | Seroquel XR | SEROQUEL XL | ZALURON XL
Molecular Formula C21H25N3O2S

Additional synonyms for CHEMBL716 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
Standard InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23) ...
Download InChI
Standard InChI Key URKOMYMAXPYINW-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL716

Molecule Features

CHEMBL716 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D2 receptor antagonist Dopamine D2 receptor DailyMed
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor DailyMed
Serotonin 2c (5-HT2c) receptor antagonist Serotonin 2c (5-HT2c) receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis4ATC
Sleep Initiation and Maintenance DisordersD007319EFO:0004698insomnia2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder4DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
Borderline Personality DisorderD001883HP:0012076Borderline personality disorder3ClinicalTrials
Phobia, SocialD000072861EFO:1001917social anxiety disorder3ClinicalTrials
Dyskinesia, Drug-InducedD004409EFO:1000904drug-Induced dyskinesia1ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials
Amphetamine-Related DisordersD019969EFO:0004701metamphetamine dependence0ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder2ClinicalTrials
Mood DisordersD019964EFO:0004247mood disorder3ClinicalTrials
Psychotic DisordersD011618EFO:0005411schizoaffective disorder4ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence2ClinicalTrials
Anorexia NervosaD000856EFO:0004215anorexia nervosa2ClinicalTrials
Depression, PostpartumD019052EFO:0007453postpartum depression2ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Mental DisordersD001523EFO:0000677mental or behavioural disorder3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov QUETIAPINE
The Cochrane Collaboration QUETIAPINE

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 CHEMBL716. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
383.5 383.1667 2.86 5 48.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.74 2.6 2.51 2 27 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL716. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AH - Diazepines, oxazepines, thiazepines and oxepines
N05AH04 - quetiapine

ChemSpider ChemSpider:URKOMYMAXPYINW-UHFFFAOYSA-N
DailyMed quetiapine fumarate
PubChem SID: 144205090 SID: 170465146 SID: 26749928 SID: 29215183 SID: 49666155
Wikipedia Quetiapine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL716



ACToR 111974-69-7
BindingDB 50095890
Brenda 34576
ChEBI 8707
ChemicalBook CB82709002 CB6270450
DrugBank DB01224
DrugCentral 2337
eMolecules 31227816
EPA CompTox Dashboard DTXSID9023546
FDA SRS BGL0JSY5SI
Guide to Pharmacology 50
Human Metabolome Database HMDB0005021
IBM Patent System 0E53320CB47E410C4DA1D6F505E2D2D7
KEGG Ligand C07397
LINCS LSM-3543
MolPort MolPort-002-506-329
Nikkaji J386.371I
NMRShiftDB 20218786
PharmGKB PA451201
PubChem 5002
PubChem: Thomson Pharma 14756073
SureChEMBL SCHEMBL7932
ZINC ZINC000019632628

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