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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL829
CHEMBL829
Compound Name METHYLPROMAZINE
ChEMBL Synonyms Trimeprazine | ALIMEMAZINE | VALLERGAN | TEMARIL | Methylpromazine | Temaril | ALIMEMAZINE TARTRATE | VALLERGAN FTE | TRIMEPRAZINE TARTRATE
Max Phase 4 (Approved)
Trade Names VALLERGAN | TEMARIL | TRIMEPRAZINE TARTRATE | VALLERGAN FTE
Molecular Formula C18H22N2S

Additional synonyms for CHEMBL829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CN(C)C)CN1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)2 ...
Download InChI
Standard InChI Key ZZHLYYDVIOPZBE-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL829

Molecule Features

CHEMBL829 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor antagonist Histamine H1 receptor PubMed PubMed

Clinical Data

ClinicalTrials.gov METHYLPROMAZINE
The Cochrane Collaboration METHYLPROMAZINE

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 CHEMBL829. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.999
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.998
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.997
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.996
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.984
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.956
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.948
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.899
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.856
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.855
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.827
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.820
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.812



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 1.000
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.999
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.997
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.996
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.991
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.983
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.978
CHEMBL4869 Prion protein Homo sapiens 0.976
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.963
CHEMBL3805 Voltage-gated L-type calcium channel alpha-1S subunit Homo sapiens 0.962
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.953
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.924
CHEMBL4143 Calpain 2 Sus scrofa 0.915
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.910
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.904
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.821
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.773

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.5 298.1504 4.49 4 6.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.34 5.04 3.14 2 21 0.82

Structural Alerts

There are no structural alerts for CHEMBL829

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AD - Phenothiazine derivatives
R06AD01 - alimemazine

ChemSpider ChemSpider:ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Wikipedia Alimemazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL829



ACToR 84-96-8
BindingDB 50062261
Brenda 49896 135357 162813
ChEBI 9725
DrugBank DB01246
DrugCentral 2749
eMolecules 1989364
EPA CompTox Dashboard DTXSID9023708
Guide to Pharmacology 7237
Human Metabolome Database HMDB0015376
IBM Patent System B5B3BBEF5523C023793458E6EE0DFEBC
KEGG Ligand C07172
LINCS LSM-1599
Nikkaji J4.905K
PharmGKB PA164744009
PubChem 5574
PubChem: Thomson Pharma 14998583
SureChEMBL SCHEMBL18993

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