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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42
CHEMBL42
Compound Name CLOZAPINE
ChEMBL Synonyms Clozapine | CLOZAPINE | ZAPONEX | CLOZARIL | FAZACLO ODT | HF 1854 | VERSACLOZ | FAZACLO
Max Phase 4 (Approved)
Trade Names FAZACLO | VERSACLOZ | ZAPONEX | CLOZAPINE | CLOZARIL | FAZACLO ODT
Molecular Formula C18H19ClN4

Additional synonyms for CHEMBL42 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Standard InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(1 ...
Download InChI
Standard InChI Key QZUDBNBUXVUHMW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Orange Book
  • Patent Bioactivity Data
  • 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


CHEMBL42

Molecule Features

CHEMBL42 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 ISBN PubMed
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor DailyMed ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder3ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis4ATC

Clinical Data

ClinicalTrials.gov CLOZAPINE
The Cochrane Collaboration CLOZAPINE

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 CHEMBL42. 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
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.999
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.997
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.997
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.994
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.992
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.989
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.984



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.998
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.998
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.991
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.990
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.987
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.984

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
326.8 326.1298 3.72 0 30.87 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.33 3.94 3.53 2 23 0.8

Structural Alerts

There are no structural alerts for CHEMBL42

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AH - Diazepines, oxazepines, thiazepines and oxepines
N05AH02 - clozapine

ChemSpider ChemSpider:QZUDBNBUXVUHMW-UHFFFAOYSA-N
DailyMed clozapine
PubChem SID: 104171134 SID: 11110967 SID: 11110968 SID: 11113341 SID: 124879684 SID: 124879686 SID: 124879688 SID: 124879690 SID: 124879691 SID: 144203664 SID: 170464853 SID: 26747001 SID: 26751524 SID: 50104084 SID: 50104086 SID: 56422144 SID: 85230974 SID: 855811 SID: 90341777
Wikipedia Clozapine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42



ACToR 5786-21-0
Atlas clozapine
BindingDB 50001884
Brenda 4685
ChEBI 3766
ChemicalBook CB7776111
DrugBank DB00363
DrugCentral 722
eMolecules 536309
EPA CompTox Dashboard DTXSID5022855
FDA SRS J60AR2IKIC
Guide to Pharmacology 38
Human Metabolome Database HMDB0014507
IBM Patent System 6BAF213ACA5E61901AC159281F7CB367
KEGG Ligand C06924
LINCS LSM-2823
MolPort MolPort-001-728-041
NIH Clinical Collection SAM002548976
Nikkaji J8.061F
NMRShiftDB 20061832
PubChem: Drugs of the Future 12013419
PubChem: Thomson Pharma 14826474
Selleck Clozapine(Clozaril)
SureChEMBL SCHEMBL8397
ZINC ZINC000019796155

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