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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL84158
CHEMBL84158
Compound Name TIAPRIDE
ChEMBL Synonyms Tiapride Hydrochloride | TIAPRIDE | TIAPRIDE HYDROCHLORIDE
Max Phase 3
Trade Names
Molecular Formula C15H24N2O4S

Additional synonyms for CHEMBL84158 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C
Standard InChI InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4 ...
Download InChI
Standard InChI Key JTVPZMFULRWINT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL84158

Molecule Features

CHEMBL84158 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
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials

Clinical Data

ClinicalTrials.gov TIAPRIDE
The Cochrane Collaboration TIAPRIDE

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 CHEMBL84158. 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
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.964
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.947
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.825
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.817
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.669
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.651
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.638
CHEMBL5514 Huntingtin Homo sapiens 0.342
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.285
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.957
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.696
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.550
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.478
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.416
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.283
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.247

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.4 328.1457 1.17 8 75.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.96 9.08 1.22 -.68 1 22 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL84158. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AL - Benzamides
N05AL03 - tiapride

ChemSpider ChemSpider:JTVPZMFULRWINT-UHFFFAOYSA-N
PubChem SID: 11111853 SID: 11111854
Wikipedia Tiapride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL84158



ACToR 51012-32-9
BindingDB 82073
Brenda 75629
ChEBI 94666
DrugBank DB13025
DrugCentral 2651
eMolecules 594579
EPA CompTox Dashboard DTXSID0023664
FDA SRS LAH70H9JPH
Human Metabolome Database HMDB0042039
IBM Patent System 2A511F6C13C508CC9C3EA5EB2817F90D
LINCS LSM-5676
Mcule MCULE-5546780960
Nikkaji J11.205D
NMRShiftDB 20207532
PubChem 5467
PubChem: Thomson Pharma 14753076
SureChEMBL SCHEMBL34750
ZINC ZINC000001542927

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