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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697771
CHEMBL1697771
Compound Name REBAMIPIDE
ChEMBL Synonyms REBAMIPIDE
Max Phase 3
Trade Names
Molecular Formula C19H15ClN2O4

Additional synonyms for CHEMBL1697771 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(CC1=CC(=O)Nc2ccccc12)NC(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25 ...
Download InChI
Standard InChI Key ALLWOAVDORUJLA-UHFFFAOYSA-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


CHEMBL1697771

Molecule Features

CHEMBL1697771 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis2ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease3ATC
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
Spondylitis, AnkylosingD013167EFO:0003898ankylosing spondylitis3ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis3ClinicalTrials
GastritisD005756EFO:0000337chronic gastritis3ClinicalTrials
Dry Eye SyndromesD015352EFO:1000906dry eye syndrome3ClinicalTrials
Keratoconjunctivitis SiccaD007638EFO:1001001keratoconjunctivitis sicca3ClinicalTrials
GastritisD005756EFO:0000217gastritis3ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia2ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer3ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov REBAMIPIDE
The Cochrane Collaboration REBAMIPIDE

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 CHEMBL1697771. 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
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.993
CHEMBL4072 Cathepsin B Homo sapiens 0.950
CHEMBL3837 Cathepsin L Homo sapiens 0.935
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.872
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.725
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 0.673
CHEMBL2568 Liver glycogen phosphorylase Homo sapiens 0.555
CHEMBL1952 Thymidylate synthase Homo sapiens 0.532
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.249



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 1.000
CHEMBL3508 Cholecystokinin B receptor Rattus norvegicus 0.999
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.994
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.993
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.968
CHEMBL2568 Liver glycogen phosphorylase Homo sapiens 0.855
CHEMBL3837 Cathepsin L Homo sapiens 0.724
CHEMBL1952 Thymidylate synthase Homo sapiens 0.515
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.418
CHEMBL4072 Cathepsin B Homo sapiens 0.246
CHEMBL244 Coagulation factor X Homo sapiens 0.234
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.227
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
370.8 370.072 2.61 5 99.26 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.38 - 2.56 -1.01 3 26 0.64

Structural Alerts

There are no structural alerts for CHEMBL1697771

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX14 - rebamipide

ChemSpider ChemSpider:ALLWOAVDORUJLA-UHFFFAOYSA-N
PubChem SID: 144205013 SID: 170465891 SID: 174006202 SID: 26749027
Wikipedia Rebamipide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697771



ACToR 111911-87-6 90098-04-7
ChEBI 93814
ChemicalBook CB5700987
DrugBank DB11656
DrugCentral 2360
eMolecules 30349233
EPA CompTox Dashboard DTXSID8045937
Guide to Pharmacology 871
IBM Patent System 105B2E8562818E245B365D3553AF3E60
LINCS LSM-4343
Mcule MCULE-3675104222
MolPort MolPort-000-781-642 MolPort-003-666-633
Nikkaji J227.452C
PubChem 5042
PubChem: Drugs of the Future 12013207
PubChem: Thomson Pharma 14877402
Selleck rebamipide
SureChEMBL SCHEMBL221527

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