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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL219916
CHEMBL219916
Compound Name DOMPERIDONE
ChEMBL Synonyms DOMILIUM | VIVADONE | MOTILIUM INSTANTS | MOTILIUM | R 33,812 | MOTILIUM 10 | EVOXIN | DOMPERIDONE
Max Phase 4 (Approved)
Trade Names VIVADONE | DOMILIUM | MOTILIUM | MOTILIUM 10 | EVOXIN | MOTILIUM INSTANTS
Molecular Formula C22H24ClN5O2

Additional synonyms for CHEMBL219916 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1
Standard InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20) ...
Download InChI
Standard InChI Key FGXWKSZFVQUSTL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL219916

Molecule Features

CHEMBL219916 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
Digestive System DiseasesD004066EFO:0000405digestive system disease4ATC
ClinicalTrials
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis2ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease3ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis2ClinicalTrials
Premature BirthD047928EFO:0003917premature birth2ClinicalTrials
GastroparesisD018589EFO:1000948gastroparesis3ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials
GastroenteritisD005759EFO:1001463gastroenteritis3ClinicalTrials

Clinical Data

ClinicalTrials.gov DOMPERIDONE
The Cochrane Collaboration DOMPERIDONE

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 CHEMBL219916. 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
CHEMBL2536 Phospholipase D1 Homo sapiens 1.000
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL5076 Histamine H3 receptor Cavia porcellus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.999
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.998
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.998
CHEMBL240 HERG Homo sapiens 0.986
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.935
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.917
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.873
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.801
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.773
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.750



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2536 Phospholipase D1 Homo sapiens 1.000
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL5076 Histamine H3 receptor Cavia porcellus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.999
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.999
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.999
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.997
CHEMBL240 HERG Homo sapiens 0.996
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.977
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.975
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.965
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.940

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
425.9 425.1619 3.35 5 78.82 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.11 9 4.05 2.93 4 30 0.51

Structural Alerts

There are no structural alerts for CHEMBL219916

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03F - PROPULSIVES
A03FA - Propulsives
A03FA03 - domperidone

ChemSpider ChemSpider:FGXWKSZFVQUSTL-UHFFFAOYSA-N
PubChem SID: 11111029 SID: 124878657 SID: 124878660 SID: 124878661 SID: 124878664 SID: 144203607 SID: 147912 SID: 170465594 SID: 174006911 SID: 26746912 SID: 26746913 SID: 26751449 SID: 4254117 SID: 46500486 SID: 50103922 SID: 50103923 SID: 50103924 SID: 50103925 SID: 50109475 SID: 85230869 SID: 855562 SID: 90341791
Wikipedia Domperidone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL219916



ACToR 57808-66-9
BindingDB 50241107
Brenda 34577
ChEBI 31515
ChemicalBook CB8699080
DrugBank DB01184
DrugCentral 945
eMolecules 536844
EPA CompTox Dashboard DTXSID1045116
FDA SRS 5587267Z69
Guide to Pharmacology 965
Human Metabolome Database HMDB0015315
IBM Patent System 888EF95D5EB418BDC5F72F57451922F8
LINCS LSM-2850
Mcule MCULE-4430288884
MolPort MolPort-003-666-773
Nikkaji J3.199B
PharmGKB PA134711056
PubChem 3151
PubChem: Drugs of the Future 12013334
PubChem: Thomson Pharma 14856268
Selleck Domperidone(Motilium)
SureChEMBL SCHEMBL43729
ZINC ZINC000004175569

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