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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54661
CHEMBL54661
Compound Name FLUPENTIXOL
ChEMBL Synonyms Cis(Z)-Flupentixol Dihydrochloride | N-7009 | LC 44 | FLUPENTIXOL | Cis-(Z)-Flupenthixol Dihydrochloride
Max Phase 3
Trade Names
Molecular Formula C23H25F3N2OS

Additional synonyms for CHEMBL54661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
Standard InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19- ...
Download InChI
Standard InChI Key NJMYODHXAKYRHW-DVZOWYKESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL54661

Molecule Features

CHEMBL54661 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis3ATC
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials

Clinical Data

ClinicalTrials.gov FLUPENTIXOL
The Cochrane Collaboration FLUPENTIXOL

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 CHEMBL54661. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.999
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.995
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.990
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.989
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.971
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.768
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.546
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.425
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.281
CHEMBL2390810 Microtubule-associated protein 2 Homo sapiens 0.266
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.236



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.998
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.998
CHEMBL2390810 Microtubule-associated protein 2 Homo sapiens 0.994
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.989
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.972
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.899
CHEMBL240 HERG Homo sapiens 0.883
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.874
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.845
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.758
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.678
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.445
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.358
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.339
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.321

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
434.5 434.164 4.6 5 26.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.05 3.67 3.44 2 30 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL54661. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AF - Thioxanthene derivatives
N05AF01 - flupentixol

ChemSpider ChemSpider:NJMYODHXAKYRHW-DVZOWYKESA-N
PubChem SID: 144205556 SID: 170465964 SID: 26755684 SID: 29216405 SID: 50111069 SID: 50111070 SID: 90341514

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54661



ACToR 2709-56-0 53772-82-0
BindingDB 79172
Brenda 38545 151908
ChEBI 10454
DrugBank DB00875
EPA CompTox Dashboard DTXSID9046310
FDA SRS FA0UYH6QUO
Guide to Pharmacology 948
KEGG Ligand C11191
LINCS LSM-43011
Nikkaji J10.870G
PubChem 5281881
PubChem: Thomson Pharma 14807748
SureChEMBL SCHEMBL34200
ZINC ZINC000029489118

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