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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105391
CHEMBL2105391
Compound Name PROTIOFATE
ChEMBL Synonyms PROTIOFATE
Max Phase 0
Trade Names
Molecular Formula C12H16O6S

Additional synonyms for CHEMBL2105391 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O
Standard InChI InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16 ...
Download InChI
Standard InChI Key GUFHWUFYAOUKTI-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105391

Molecule Features

CHEMBL2105391 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PROTIOFATE
The Cochrane Collaboration PROTIOFATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105391. 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
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.567
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.428
CHEMBL2023 Catechol O-methyltransferase Homo sapiens 0.352
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.330
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.329
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.254



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.596
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.543
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.343
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.336
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.235
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
288.3 288.0668 2.29 6 93.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.37 - 5.29 4.23 1 19 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL2105391. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AX - Other antiinfectives and antiseptics
G01AX13 - protiofate

ChemSpider ChemSpider:GUFHWUFYAOUKTI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105391



ACToR 58416-00-5
ChEBI 135194
DrugCentral 3498
EPA CompTox Dashboard DTXSID70207120
FDA SRS FIP88CI9Y3
IBM Patent System F253E0DE8C8AE4A994869D9EA8601ED0
Nikkaji J10.304G
PubChem 68780
PubChem: Thomson Pharma 14799984
SureChEMBL SCHEMBL871311
ZINC ZINC000001846265

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