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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15023
CHEMBL15023
Compound Name TRIFLUPERIDOL
ChEMBL Synonyms Trifluperidol Hydrochloride | MCN-JR-2498 | R-2498 | TRIFLUPERIDOL | TRIPERIDOL
Max Phase 4 (Approved)
Trade Names TRIPERIDOL
Molecular Formula C22H23F4NO2

Additional synonyms for CHEMBL15023 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F
Standard InChI InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13 ...
Download InChI
Standard InChI Key GPMXUUPHFNMNDH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL15023

Molecule Features

CHEMBL15023 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

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

Clinical Data

ClinicalTrials.gov TRIFLUPERIDOL
The Cochrane Collaboration TRIFLUPERIDOL

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 CHEMBL15023. 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
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.999
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.999
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.998
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.997
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.997
CHEMBL2490 Serotonin 2a (5-HT2a) receptor Sus scrofa 0.997
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.996
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.989
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.984
CHEMBL2014 Nociceptin receptor Homo sapiens 0.976
CHEMBL3465 Sigma opioid receptor Mus musculus 0.929
CHEMBL1075228 Melanin-concentrating hormone receptor 1 Rattus norvegicus 0.917



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 1.000
CHEMBL5067 Dopamine D1 receptor Sus scrofa 1.000
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.999
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.999
CHEMBL5412 C-C chemokine receptor type 2 Mus musculus 0.999
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.999
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.998
CHEMBL2490 Serotonin 2a (5-HT2a) receptor Sus scrofa 0.998
CHEMBL240 HERG Homo sapiens 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
409.4 409.1665 4.79 6 40.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 7.88 3.79 3.09 2 29 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL15023. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AD - Butyrophenone derivatives
N05AD02 - trifluperidol

ChemSpider ChemSpider:GPMXUUPHFNMNDH-UHFFFAOYSA-N
PubChem SID: 11111838 SID: 50111276 SID: 90340861
Wikipedia Trifluperidol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15023



ACToR 749-13-3
BindingDB 50047016
Brenda 22628
ChEBI 135662
DrugCentral 2741
EPA CompTox Dashboard DTXSID4023703
FDA SRS R8869Q7R8I
IBM Patent System 4CAC4CFAEBD9844C799DD4E4B13ADD60
Nikkaji J6.962K
PubChem 5567
PubChem: Thomson Pharma 14757579
SureChEMBL SCHEMBL120862
ZINC ZINC000000538505

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