ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1594
CHEMBL1594
Compound Name PANTOTHENIC ACID
ChEMBL Synonyms Calpanate | Vitamin B 5 | PANTOTHENIC ACID | CALCIUM PANTOTHENATE | PANTHOLIN | CALPAN
Max Phase 4 (Approved)
Trade Names Vitamin B 5 | Pantothenic Acid
Molecular Formula C9H17NO5

Additional synonyms for CHEMBL1594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CO)[C@@H](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-ZETCQYMHSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1594

Molecule Features

CHEMBL1594 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:Discontinued

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 CHEMBL1594. 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 0.996
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.991
CHEMBL2714 Pepsin A Sus scrofa 0.990
CHEMBL6056 Renin Callithrix jacchus 0.974
CHEMBL3369 Neprilysin Rattus norvegicus 0.952
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.920
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.656
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.634
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.352



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
CHEMBL4383 Gastric inhibitory polypeptide receptor Homo sapiens 0.999
CHEMBL4106 Cathepsin D Bos taurus 0.998
CHEMBL4773 Glucagon receptor Mus musculus 0.997
CHEMBL2714 Pepsin A Sus scrofa 0.992
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.987
CHEMBL6056 Renin Callithrix jacchus 0.974
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.965
CHEMBL3369 Neprilysin Rattus norvegicus 0.905
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.845
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.633
CHEMBL1784 Glucagon-like peptide 1 receptor Homo sapiens 0.381
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.350
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.330

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
219.2 219.1107 -1.06 6 106.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 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 CHEMBL1594. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D03 - PREPARATIONS FOR TREATMENT OF WOUNDS AND ULCERS
D03A - CICATRIZANTS
D03AX - Other cicatrizants
D03AX04 - calcium pantothenate

A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11H - OTHER PLAIN VITAMIN PREPARATIONS
A11HA - Other plain vitamin preparations
A11HA31 - calcium pantothenate

ChemSpider ChemSpider:GHOKWGTUZJEAQD-ZETCQYMHSA-N
DailyMed pantothenic acid
Wikipedia Pantothenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1594



ACToR 3563-85-7 79-83-4
ChEBI 46905
eMolecules 31231296
EPA CompTox Dashboard DTXSID9023417
FDA SRS 19F5HK2737
Guide to Pharmacology 4668
IBM Patent System 26C996E3FA7D5D93157BCDC8A0069D83
KEGG Ligand C00864
MolPort MolPort-006-110-266
Nikkaji J4.242K
PDBe PAU
PubChem 6613
PubChem: Thomson Pharma 14773516 14822639
Selleck Pantothenic-acid(pantothenate)
SureChEMBL SCHEMBL5436

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