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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1547
CHEMBL1547
Compound Name THIAMINE
ChEMBL Synonyms Thiamine Disulfide | Vitamin B 1 | THIAMINE | Betamin | THIAMINE (VIT B1) | VITAMIN B1 MONONITRATE | ANEURINE HYDROCHLORIDE | THIAMINE HYDROCHLORIDE | THIAMINE NITRATE | Betaxin | THIAMINE MONONITRATE | BETALIN S | VITAMIN B1
Max Phase 4 (Approved)
Trade Names Vitamin B 1 | THIAMINE HYDROCHLORIDE | Betaxin | BETALIN S
Molecular Formula C12H17N4OS

Additional synonyms for CHEMBL1547 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
Standard InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)1 ...
Download InChI
Standard InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • 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


CHEMBL1547

Molecule Features

CHEMBL1547 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov THIAMINE
The Cochrane Collaboration THIAMINE

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 CHEMBL1547. 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
CHEMBL4983 Transketolase Homo sapiens 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.999
CHEMBL202 Dihydrofolate reductase Homo sapiens 0.994
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.986
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 0.943
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.849
CHEMBL2163181 DNA ligase Staphylococcus aureus 0.343
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.217



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4983 Transketolase Homo sapiens 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.999
CHEMBL202 Dihydrofolate reductase Homo sapiens 0.992
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.982
CHEMBL2163181 DNA ligase Staphylococcus aureus 0.963
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 0.927
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.841
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.817
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 0.407
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.244
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
265.4 265.1123 1.05 4 104.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.77 -4.2 -4.2 2 18 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL1547. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11D - VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12
A11DA - Vitamin B1, plain
A11DA01 - thiamine (vit B1)

ChemSpider ChemSpider:JZRWCGZRTZMZEH-UHFFFAOYSA-N
DailyMed thiamine thiamine hydrochloride
Wikipedia Thiamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1547



BindingDB 50373877
Brenda 642 16149
ChEBI 18385
DrugBank DB00152
DrugCentral 2832
eMolecules 1180877
EPA CompTox Dashboard DTXSID50220251
FDA SRS 4ABT0J945J
Guide to Pharmacology 4628 4629
Human Metabolome Database HMDB0000235
IBM Patent System 8E6E2ED89157042BB0B8EA7032DF66E9
KEGG Ligand C00378
LINCS LSM-5996
Mcule MCULE-2198445125
Metabolights MTBLC18385
Nikkaji J209.352I
PDBe VIB
PharmGKB PA451652
PubChem 1130
Recon thm
Rhea 18385
SureChEMBL SCHEMBL10075
ZINC ZINC000000049153

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