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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1364
CHEMBL1364
Compound Name PYRIDOXINE
ChEMBL Synonyms HEXA-BETALIN | Beesix | VITAMIN B6 | Pyridoxol HCl | M.V.I.-12 | Hexa-Betalin | PYRIDOXINE HYDROCHLORIDE | PYRIDOXINE (VIT B6) | PYRIDOXINE | Vitamin B6
Max Phase 4 (Approved)
Trade Names Beesix | HEXA-BETALIN | Pyridoxol HCl | VITAMIN B6 | PYRIDOXINE HYDROCHLORIDE
Molecular Formula C8H11NO3

Additional synonyms for CHEMBL1364 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(CO)c(CO)c1O
Standard InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3- ...
Download InChI
Standard InChI Key LXNHXLLTXMVWPM-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1364

Molecule Features

CHEMBL1364 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov PYRIDOXINE
The Cochrane Collaboration PYRIDOXINE

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 CHEMBL1364. 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
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.859
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.811
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.561
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.503
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.326
CHEMBL5311 Serine/threonine-protein kinase receptor R3 Homo sapiens 0.256



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.903
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.879
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.763
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.662
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.485
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.369

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
169.2 169.0739 -0.49 2 73.58 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.63 5.01 -.83 -.9 1 12 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL1364. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11H - OTHER PLAIN VITAMIN PREPARATIONS
A11HA - Other plain vitamin preparations
A11HA02 - pyridoxine (vit B6)

ChemSpider ChemSpider:LXNHXLLTXMVWPM-UHFFFAOYSA-N
DailyMed pyridoxine pyridoxine hydrochloride
PubChem SID: 11112145 SID: 144207193 SID: 144210683 SID: 170464634
Wikipedia Pyridoxine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1364



ACToR 65-23-6
BindingDB 50103505
Brenda 103564 1051 104948 20816
ChEBI 16709
DrugBank DB00165
DrugCentral 2836
eMolecules 593675
EPA CompTox Dashboard DTXSID4023541
FDA SRS KV2JZ1BI6Z
Human Metabolome Database HMDB0000239
IBM Patent System 29DAD75A13A9D4DBC1BA51B412BC81CA
KEGG Ligand C00314
LINCS LSM-5324
Mcule MCULE-7725975962
Metabolights MTBLC16709
Nikkaji J2.356F J2.095.349G
NMRShiftDB 10018151
PDBe UEG
PharmGKB PA451897
PubChem 1054
PubChem: Thomson Pharma 15171158
Recon pydxn
SureChEMBL SCHEMBL3506
ZINC ZINC000000049154

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