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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104786
CHEMBL2104786
Compound Name PANTETHINE
ChEMBL Synonyms PANTETHINE
Max Phase 3
Trade Names
Molecular Formula C22H42N4O8S2

Additional synonyms for CHEMBL2104786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O) ...
Download SMILES
Standard InChI InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29 ...
Download InChI
Standard InChI Key DJWYOLJPSHDSAL-ROUUACIJSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2104786

Molecule Features

CHEMBL2104786 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PANTETHINE
The Cochrane Collaboration PANTETHINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104786. 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
CHEMBL4106 Cathepsin D Bos taurus 0.950
CHEMBL2714 Pepsin A Sus scrofa 0.642
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.449
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.262

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.638
CHEMBL4106 Cathepsin D Bos taurus 0.622
CHEMBL2714 Pepsin A Sus scrofa 0.312

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
554.7 554.2444 -1.94 19 247.92 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 8 2 12 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.92 - 5.79 2.12 0 36 0.07

Structural Alerts

There are 11 structural alerts for CHEMBL2104786. 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
A11HA32 - pantethine

ChemSpider ChemSpider:DJWYOLJPSHDSAL-ROUUACIJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104786



ChEBI 31959
DrugCentral 3417
eMolecules 593322
FDA SRS 7K81IL792L
Human Metabolome Database HMDB03828
IBM Patent System FB9A25570B06DD012A3498F21DDD89B5
MolPort MolPort-003-959-185
Nikkaji J9.893K
PubChem 452306
SureChEMBL SCHEMBL1650348
ZINC ZINC03874604

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