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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1588
CHEMBL1588
Compound Name THIAMINE CHLORIDE
ChEMBL Synonyms Betamin
Max Phase 0
Trade Names
Molecular Formula C12H17ClN4OS

Additional synonyms for CHEMBL1588 found using NCI Chemical Identifier Resolver

Compound Representations

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

Structural Alerts

There are 2 structural alerts for CHEMBL1588. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1588

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 CHEMBL1588. 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 0.997
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.992
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 0.948
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.907
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.368



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 0.995
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.990
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 0.936
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.905
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 0.904
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 0.553

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

Compound Cross References

ChemSpider ChemSpider:MYVIATVLJGTBFV-UHFFFAOYSA-M
PubChem SID: 50085978
Wikipedia Thiamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1588



ACToR 59-43-8 100660-17-1
ChEBI 33283
eMolecules 1883568
FDA SRS X66NSO3N35
Mcule MCULE-8491410709
MolPort MolPort-002-052-059
PharmGKB PA451652
PubChem 23423984 6042
PubChem: Thomson Pharma 14800489
SureChEMBL SCHEMBL10074

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