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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL857
CHEMBL857
Compound Name BIOTIN
ChEMBL Synonyms BIOEPIDERM | Biotin 100 | BIOTIN | Vitamin H
Max Phase 4 (Approved)
Trade Names Biotin 100 | BIOEPIDERM | Vitamin H
Molecular Formula C10H16N2O3S

Additional synonyms for CHEMBL857 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Standard InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15) ...
Download InChI
Standard InChI Key YBJHBAHKTGYVGT-ZKWXMUAHSA-N

Sources

  • 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


CHEMBL857

Molecule Features

CHEMBL857 compound icon
Drug Type:Synthetic Small Molecule 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 BIOTIN
The Cochrane Collaboration BIOTIN

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 CHEMBL857. 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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.999
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.998
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.994
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.992
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.983
CHEMBL3972 GAR transformylase Homo sapiens 0.982
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.969
CHEMBL3691 Autotaxin Homo sapiens 0.947
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.890
CHEMBL3807 T-cell protein-tyrosine phosphatase Homo sapiens 0.778
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.691
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.551
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.532
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.448
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.408
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.243



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3521 Receptor-type tyrosine-protein phosphatase F (LAR) Homo sapiens 1.000
CHEMBL3807 T-cell protein-tyrosine phosphatase Homo sapiens 1.000
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL1293287 Insulin-degrading enzyme Homo sapiens 1.000
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.999
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.996
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.996
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.970
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.950
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.909
CHEMBL3972 GAR transformylase Homo sapiens 0.905
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.759
CHEMBL4374 Photoreceptor-specific nuclear receptor Homo sapiens 0.649
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.572
CHEMBL3691 Autotaxin Homo sapiens 0.539
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.449
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.448
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.360
CHEMBL5896 Lysine-specific demethylase 4A Homo sapiens 0.303
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.3 244.0882 0.67 5 103.72 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.74 - .86 -1.77 0 16 0.49

Structural Alerts

There are 4 structural alerts for CHEMBL857. 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
A11HA05 - biotin

ChemSpider ChemSpider:YBJHBAHKTGYVGT-ZKWXMUAHSA-N
DailyMed biotin
PubChem SID: 144206601 SID: 144212478 SID: 170464763 SID: 47193878 SID: 49674668
Wikipedia Biotin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL857



ACToR 56846-45-8 15720-24-8
BindingDB 12
Brenda 29884 20214 12729 143
ChEBI 15956
DrugBank DB00121
DrugCentral 373
eMolecules 481810 1970569
EPA CompTox Dashboard DTXSID7022679
FDA SRS 6SO6U10H04
Guide to Pharmacology 4787
Human Metabolome Database HMDB0000030
IBM Patent System 50266CA7A0760B971DD0881869B63CF5
KEGG Ligand C00120
LINCS LSM-3994
Mcule MCULE-7440963355
Metabolights MTBLC15956
Nikkaji J94.599D
PDBe BTN
PharmGKB PA448625
PubChem 171548
PubChem: Thomson Pharma 14823272 14798470
Selleck biotin-vitamin-b7
SureChEMBL SCHEMBL8763
ZINC ZINC000035024346

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