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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1475252
CHEMBL1475252
Compound Name TENATOPRAZOLE
ChEMBL Synonyms TENATOPRAZOLE
Max Phase 2
Trade Names
Molecular Formula C16H18N4O3S

Additional synonyms for CHEMBL1475252 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]c(nc2n1)[S+]([O-])Cc3ncc(C)c(OC)c3C
Standard InChI InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16- ...
Download InChI
Standard InChI Key ZBFDAUIVDSSISP-UHFFFAOYSA-N

Sources

  • Harvard Malaria Screening
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1475252

Molecule Features

CHEMBL1475252 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
Esophagitis, PepticD004942EFO:1001095peptic esophagitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov TENATOPRAZOLE
The Cochrane Collaboration TENATOPRAZOLE

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 CHEMBL1475252. 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
CHEMBL3394 Tubulin beta chain Bos taurus 0.295

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3919 Potassium-transporting ATPase alpha chain 1 Sus scrofa 1.000
CHEMBL5014 Serine/threonine-protein kinase RIPK2 Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.4 346.11 2.29 5 89.99 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
6.52 4.48 2.81 2.08 3 24 0.76

Structural Alerts

There are 5 structural alerts for CHEMBL1475252. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZBFDAUIVDSSISP-UHFFFAOYSA-N
PubChem SID: 144206071 SID: 170465931 SID: 50112774

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1475252



ACToR 113712-98-4
BindingDB 50402289
Brenda 89448
ChEBI 94379
eMolecules 2725571
EPA CompTox Dashboard DTXSID1046687
IBM Patent System 18423F3F10FBABEA68A95786F20B7369
LINCS LSM-5052
MolPort MolPort-003-986-253 MolPort-002-676-683 MolPort-044-561-511
Nikkaji J1.037.122H
PubChem 636411
PubChem: Drugs of the Future 12014849
PubChem: Thomson Pharma 14827499 14925176
SureChEMBL SCHEMBL323288

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