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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200986
CHEMBL1200986
Compound Name HALOPERIDOL DECANOATE
ChEMBL Synonyms HALDOL | Haldol Dec | HALOPERIDOL DECANOATE | R-13,672
Max Phase 4 (Approved)
Trade Names HALDOL | HALOPERIDOL DECANOATE | Haldol Dec
Molecular Formula C31H41ClFNO3

Additional synonyms for CHEMBL1200986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3
Standard InChI InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14- ...
Download InChI
Standard InChI Key GUTXTARXLVFHDK-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200986

Molecule Features

CHEMBL1200986 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:N Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
D2-like dopamine receptor inverse agonist D2-like dopamine receptor DailyMed ISBN PubMed
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis4ATC

Clinical Data

ClinicalTrials.gov HALOPERIDOL DECANOATE
The Cochrane Collaboration HALOPERIDOL DECANOATE

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 CHEMBL1200986. 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
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.999
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.999
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.998
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.996
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.995
CHEMBL231 Histamine H1 receptor Homo sapiens 0.995
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.985
CHEMBL2490 Serotonin 2a (5-HT2a) receptor Sus scrofa 0.979
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.735
CHEMBL3465 Sigma opioid receptor Mus musculus 0.431
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.383
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.331
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.261



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.998
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.996
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.995
CHEMBL2490 Serotonin 2a (5-HT2a) receptor Sus scrofa 0.992
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.991
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.974
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.952
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.948
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.882
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.864
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.801
CHEMBL3465 Sigma opioid receptor Mus musculus 0.555
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.485
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.413
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.300

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
530.1 529.2759 8.12 15 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 2 4 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.13 8.3 8.12 2 37 0.13

Structural Alerts

There are 10 structural alerts for CHEMBL1200986. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AD - Butyrophenone derivatives
N05AD01 - haloperidol

ChemSpider ChemSpider:GUTXTARXLVFHDK-UHFFFAOYSA-N
DailyMed haloperidol decanoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200986



ACToR 74050-97-8
BindingDB 50053408
ChEBI 31664
DrugCentral 4496
eMolecules 28295042
EPA CompTox Dashboard DTXSID50224951
FDA SRS AC20PJ4101
IBM Patent System 6223CD1756EBC07054D46194A75B120A
MolPort MolPort-006-137-967
Nikkaji J12.121E
PubChem 52919
PubChem: Thomson Pharma 15061163
SureChEMBL SCHEMBL120575
ZINC ZINC000008214574

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