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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1534
CHEMBL1534
Compound Name RIBOFLAVIN
ChEMBL Synonyms VITAMIN G | VITAMIN B2 | FLAVAXIN | E101 | RIBOFLAVIN | LACTOFLAVIN | Vitamin B 2 | RIBOFLAVIN (VIT B2) | Riboflavine | FREEDA | E-B2 | RIBOFLAVIN TETRABUTYRATE
Max Phase 4 (Approved)
Trade Names FLAVAXIN | Vitamin G | FREEDA | Vitamin B 2 | Riboflavine | E-B2
Molecular Formula C17H20N4O6

Additional synonyms for CHEMBL1534 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1 ...
Download SMILES
Standard InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12( ...
Download InChI
Standard InChI Key AUNGANRZJHBGPY-SCRDCRAPSA-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


CHEMBL1534

Molecule Features

CHEMBL1534 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov RIBOFLAVIN
The Cochrane Collaboration RIBOFLAVIN

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 CHEMBL1534. 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
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 0.497

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 0.984
CHEMBL2755 Glutathione reductase Homo sapiens 0.937
CHEMBL6005 Serine/threonine-protein kinase 33 Homo sapiens 0.854

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
376.4 376.1383 -1.72 5 161.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.89 - .1 .09 1 27 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL1534. 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
A11HA04 - riboflavin (vit B2)

ChemSpider ChemSpider:AUNGANRZJHBGPY-SCRDCRAPSA-N
DailyMed riboflavin
PubChem SID: 144204364 SID: 144205267 SID: 144208831 SID: 144213297 SID: 170465063 SID: 17389635

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1534



BindingDB 50362895
Brenda 45447 31626 351
ChEBI 17015
ChemicalBook CB4383318
DrugBank DB00140
DrugCentral 2834
eMolecules 711592
EPA CompTox Dashboard DTXSID8021777
FDA SRS TLM2976OFR
Guide to Pharmacology 6578
Human Metabolome Database HMDB0000244
IBM Patent System 5C174B065901F52E6C3A44ECC5594ACD
KEGG Ligand C00255
LINCS LSM-4084
Mcule MCULE-5620064525
Metabolights MTBLC17015
MolPort MolPort-003-934-329
Nikkaji J3.876H
NMRShiftDB 30095494
PDBe RBF
PharmGKB PA451242
PubChem 493570
PubChem: Drugs of the Future 24714797
PubChem: Thomson Pharma 14829102
Recon ribflv
Selleck Riboflavin-Vitamin-B2
SureChEMBL SCHEMBL7706
ZINC ZINC000002036848

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