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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742461
CHEMBL1742461
Compound Name LAFUTIDINE
ChEMBL Synonyms LAFUTIDINE
Max Phase 3
Trade Names
Molecular Formula C22H29N3O4S

Additional synonyms for CHEMBL1742461 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][S+](CC(=O)NC\C=C/COc1cc(CN2CCCCC2)ccn1)Cc3occc3
Standard InChI InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9 ...
Download InChI
Standard InChI Key KMZQAVXSMUKBPD-DJWKRKHSSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1742461

Molecule Features

CHEMBL1742461 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
Peptic UlcerD010437HP:0004398Peptic ulcer3ATC
ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease3ATC
ClinicalTrials
GastritisD005756EFO:0000337chronic gastritis1ClinicalTrials

Clinical Data

ClinicalTrials.gov LAFUTIDINE
The Cochrane Collaboration LAFUTIDINE

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 CHEMBL1742461. 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
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.998
CHEMBL5514 Huntingtin Homo sapiens 0.972
CHEMBL2392 DNA polymerase beta Homo sapiens 0.968
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.964
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.920
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.881
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.812
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.661
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.525
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.357
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.349



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.997
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.993
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.991
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.985
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.960
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.948
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.943
CHEMBL5514 Huntingtin Homo sapiens 0.823
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.732
CHEMBL2392 DNA polymerase beta Homo sapiens 0.718
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.646
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.311
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
431.6 431.1879 2.66 11 84.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.13 7.18 2.24 1.99 2 30 0.55

Structural Alerts

There are 8 structural alerts for CHEMBL1742461. To view alerts please click here.

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)
A02BA - H2-receptor antagonists
A02BA08 - lafutidine

ChemSpider ChemSpider:KMZQAVXSMUKBPD-DJWKRKHSSA-N
PubChem SID: 144205732 SID: 170465978

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742461



ACToR 118288-08-7
ChEBI 31759
DrugBank DB12770
DrugCentral 1537
eMolecules 19230749
EPA CompTox Dashboard DTXSID0046434
Human Metabolome Database HMDB0240216
LINCS LSM-45448
MolPort MolPort-003-986-284
Nikkaji J485.641D
PharmGKB PA166110255
PubChem 5282136
PubChem: Drugs of the Future 12014296
PubChem: Thomson Pharma 14758858
Selleck lafutidine
SureChEMBL SCHEMBL362540

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