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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82202
CHEMBL82202
Compound Name PYRIDOXAL PHOSPHATE
ChEMBL Synonyms PYRIDOXAL CALCIUM PHOSPHATE | PYRIDOXAL PHOSPHATE
Max Phase 2
Trade Names
Molecular Formula C8H10NO6P

Additional synonyms for CHEMBL82202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(COP(=O)(O)O)c(C=O)c1O
Standard InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14 ...
Download InChI
Standard InChI Key NGVDGCNFYWLIFO-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL82202

Molecule Features

CHEMBL82202 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
MOVEMENT DISORDERSD009069EFO:0004280MOVEMENT DISORDER2ClinicalTrials

Clinical Data

ClinicalTrials.gov PYRIDOXAL PHOSPHATE
The Cochrane Collaboration PYRIDOXAL PHOSPHATE

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 CHEMBL82202. 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
CHEMBL4824 P2X purinoceptor 3 Rattus norvegicus 1.000
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.910
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.725
CHEMBL2135 P2X purinoceptor 2 Rattus norvegicus 0.261
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.222

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4824 P2X purinoceptor 3 Rattus norvegicus 1.000
CHEMBL2135 P2X purinoceptor 2 Rattus norvegicus 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.916
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.770
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.669
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.467
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.327
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.313

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
247.1 247.0246 -0.2 4 126.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.56 - -1.92 -6.4 1 16 0.5

Structural Alerts

There are 11 structural alerts for CHEMBL82202. 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
A11HA06 - pyridoxal phosphate

ChemSpider ChemSpider:NGVDGCNFYWLIFO-UHFFFAOYSA-N
PubChem SID: 29218058
Wikipedia Pyridoxal_phosphate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82202



ACToR 54-47-7 52064-48-9
BindingDB 50118216
Brenda 32 4558 16014 1564 51895 53888 122928 13475
ChEBI 18405
DrugBank DB00114
DrugCentral 3506
eMolecules 1988700
EPA CompTox Dashboard DTXSID4048351
FDA SRS F06SGE49M6
Guide to Pharmacology 5249
Human Metabolome Database HMDB0001491
IBM Patent System CA4B798D943B87862FAC25B934DF78CC
KEGG Ligand C00018
Mcule MCULE-8936350631
Metabolights MTBLC18405
MolPort MolPort-003-939-335
Nikkaji J10.690I
PDBe PLP
PharmGKB PA164749650
PubChem 1051
PubChem: Thomson Pharma 14847611
SureChEMBL SCHEMBL23158
ZINC ZINC000001532514

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