ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110806
CHEMBL2110806
Compound Name PANTOTHENIC ACID, RACEMIC
ChEMBL Synonyms CALCIUM PANTOTHENATE, RACEMIC
Max Phase 0
Trade Names
Molecular Formula C9H17NO5

Additional synonyms for CHEMBL2110806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CO)C(O)C(=O)NCCC(=O)O
Standard InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11 ...
Download InChI
Standard InChI Key GHOKWGTUZJEAQD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110806

Molecule Features

CHEMBL2110806 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PANTOTHENIC ACID, RACEMIC
The Cochrane Collaboration PANTOTHENIC ACID, RACEMIC

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 CHEMBL2110806. 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
CHEMBL5736 Glucagon Homo sapiens 1.000
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL4383 Gastric inhibitory polypeptide receptor Homo sapiens 1.000
CHEMBL4106 Cathepsin D Bos taurus 0.999
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.993
CHEMBL2714 Pepsin A Sus scrofa 0.992
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.992
CHEMBL6056 Renin Callithrix jacchus 0.978
CHEMBL3369 Neprilysin Rattus norvegicus 0.962
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.625
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.439



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5736 Glucagon Homo sapiens 1.000
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL4106 Cathepsin D Bos taurus 1.000
CHEMBL4383 Gastric inhibitory polypeptide receptor Homo sapiens 0.999
CHEMBL4773 Glucagon receptor Mus musculus 0.997
CHEMBL2714 Pepsin A Sus scrofa 0.993
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.988
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.983
CHEMBL6056 Renin Callithrix jacchus 0.973
CHEMBL3369 Neprilysin Rattus norvegicus 0.909
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.882
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.703
CHEMBL1784 Glucagon-like peptide 1 receptor Homo sapiens 0.392
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
219.2 219.1107 -1.04 6 106.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.3 - -.86 -3.99 0 15 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL2110806. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHOKWGTUZJEAQD-UHFFFAOYSA-N
PubChem SID: 174007330

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110806



ACToR 599-54-2
ChEBI 7916
DrugBank DB01783
EPA CompTox Dashboard DTXSID7047229
IBM Patent System B52B0ED4006692C5A6F88AFABE1813C7
Metabolights MTBLC7916
Nikkaji J23.327G
NMRShiftDB 20249095
PubChem 988
PubChem: Thomson Pharma 15121387
SureChEMBL SCHEMBL5437

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