ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104742
CHEMBL2104742
Compound Name FOLESCUTOL
ChEMBL Synonyms FOLESCUTOL | PHOLESCUTOL | LD 2988
Max Phase 0
Trade Names
Molecular Formula C14H15NO5

Additional synonyms for CHEMBL2104742 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2OC(=O)C=C(CN3CCOCC3)c2cc1O
Standard InChI InChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18) ...
Download InChI
Standard InChI Key FZRNEERXGKQYPH-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104742

Molecule Features

CHEMBL2104742 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 FOLESCUTOL
The Cochrane Collaboration FOLESCUTOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104742. 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 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.977
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.916
CHEMBL220 Acetylcholinesterase Homo sapiens 0.745
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.695
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.615
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.563
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.538
CHEMBL2392 DNA polymerase beta Homo sapiens 0.472
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.310



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5939 Endoplasmic reticulum aminopeptidase 1 Homo sapiens 1.000
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.997
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.985
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.973
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.961
CHEMBL3142 DNA-dependent protein kinase Homo sapiens 0.918
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.868
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.736
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.734
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.708
CHEMBL220 Acetylcholinesterase Homo sapiens 0.653
CHEMBL2392 DNA polymerase beta Homo sapiens 0.613
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.530
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.461
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 0.434
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.369
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.357
CHEMBL5763 Cholinesterase Equus caballus 0.348
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.212
CHEMBL4903 Low molecular weight phosphotyrosine protein phosphatase Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.3 277.095 1.04 2 83.14 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.8 6.26 -.26 -.46 2 20 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL2104742. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FZRNEERXGKQYPH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104742



ACToR 15687-22-6
ChEBI 135146
DrugCentral 3750
EPA CompTox Dashboard DTXSID80166153
FDA SRS D32TNF4T6G
IBM Patent System C620DBB59F1DF3DFCC13441D3F4AD9F9
Nikkaji J9.008E
PubChem 5390105
PubChem: Thomson Pharma 15491723
SureChEMBL SCHEMBL554577
ZINC ZINC000033849477

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