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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1108
CHEMBL1108
Compound Name DROPERIDOL
ChEMBL Synonyms INAPSINE | MCN-JR-4749 | DROPERIDOL | DROLEPTAN | Dridol | R-4749
Max Phase 4 (Approved)
Trade Names DROLEPTAN | Dridol | DROPERIDOL | INAPSINE
Molecular Formula C22H22FN3O2

Additional synonyms for CHEMBL1108 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34
Standard InChI InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-1 ...
Download InChI
Standard InChI Key RMEDXOLNCUSCGS-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • 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


CHEMBL1108

Molecule Features

CHEMBL1108 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N 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 antagonist D2-like dopamine receptor 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
Psychotic DisordersD011618EFO:0005407psychosis4ATC
PainD010146EFO:0003843pain3ClinicalTrials

Clinical Data

ClinicalTrials.gov DROPERIDOL
The Cochrane Collaboration DROPERIDOL

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 CHEMBL1108. 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
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3597 Serotonin 5a (5-HT5a) receptor Mus musculus 1.000
CHEMBL2536 Phospholipase D1 Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.998
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.998
CHEMBL2734 Phospholipase D2 Homo sapiens 0.998
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.996
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.995
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.988
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.986
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.981
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.962
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.925
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.860
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.824



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3597 Serotonin 5a (5-HT5a) receptor Mus musculus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL2536 Phospholipase D1 Homo sapiens 0.999
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.999
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.999
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.999
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.999
CHEMBL2734 Phospholipase D2 Homo sapiens 0.998
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.990
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.971
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.960
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.947
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.870
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.751

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
379.4 379.1696 3.68 6 58.1 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
11.98 8.23 3.1 2.7 3 28 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL1108. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AD - Butyrophenone derivatives
N05AD08 - droperidol

ChemSpider ChemSpider:RMEDXOLNCUSCGS-UHFFFAOYSA-N
DailyMed droperidol
PubChem SID: 11112409 SID: 124882342 SID: 144204012 SID: 170464722 SID: 26719691 SID: 26748461 SID: 56463295 SID: 855921
Wikipedia Droperidol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1108



ACToR 548-73-2
BindingDB 50017705
ChEBI 4717
ChemicalBook CB9145418
DrugBank DB00450
DrugCentral 966
eMolecules 536929
EPA CompTox Dashboard DTXSID6022973
FDA SRS O9U0F09D5X
Guide to Pharmacology 7172
Human Metabolome Database HMDB0014593
IBM Patent System 72F101AA3082854E8E265CA9EA532343
LINCS LSM-4193
MolPort MolPort-003-666-341
NIH Clinical Collection SAM001247013
Nikkaji J26.622A
PharmGKB PA449422
PubChem 3168
PubChem: Thomson Pharma 14780048
SureChEMBL SCHEMBL41426
ZINC ZINC000019796080

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