ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697856
CHEMBL1697856
Compound Name BUCETIN
ChEMBL Synonyms BUCETIN
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C12H17NO3

Additional synonyms for CHEMBL1697856 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(NC(=O)CC(C)O)cc1
Standard InChI InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)1 ...
Download InChI
Standard InChI Key LIAWQASKBFCRNR-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL1697856

Molecule Features

CHEMBL1697856 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1986
Country Germany
Reason Renal
Class Nephrotoxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed

Clinical Data

ClinicalTrials.gov BUCETIN
The Cochrane Collaboration BUCETIN

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 CHEMBL1697856. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.995
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.986
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.982
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.922
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.822
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.820
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.807
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.505
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.300
CHEMBL5514 Huntingtin Homo sapiens 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.941
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.904
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.760
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.728
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.714
CHEMBL1293313 M17 leucyl aminopeptidase Plasmodium falciparum 3D7 0.513
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.506
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.461
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.447
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.368
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.299

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.3 223.1208 1.79 5 58.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.38 1.35 1.35 1 16 0.8

Structural Alerts

There are no structural alerts for CHEMBL1697856

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BE - Anilides
N02BE04 - bucetin

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BE - Anilides
N02BE54 - bucetin, combinations excl. psycholeptics

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BE - Anilides
N02BE74 - bucetin, combinations with psycholeptics

ChemSpider ChemSpider:LIAWQASKBFCRNR-UHFFFAOYSA-N
PubChem SID: 144205887 SID: 144209014 SID: 144213206 SID: 170465885

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697856



ACToR 1083-57-4
Atlas bucetin
ChEBI 31311
DrugCentral 413
eMolecules 535121
EPA CompTox Dashboard DTXSID6020721
IBM Patent System 8CF3538240B7DE563A8E330C9028CD23
Mcule MCULE-1354886965
MolPort MolPort-001-793-650
Nikkaji J7.245A
NMRShiftDB 20201464
PubChem 14130
PubChem: Thomson Pharma 15390597
SureChEMBL SCHEMBL25373

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