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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8148
CHEMBL8148
Compound Name TIENOXOLOL
ChEMBL Synonyms Tienoxolol
Max Phase 0
Trade Names
Molecular Formula C21H28N2O5S

Additional synonyms for CHEMBL8148 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)(C)C
Standard InChI InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6- ...
Download InChI
Standard InChI Key PHMRLCQEIQGCHH-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL8148

Molecule Features

CHEMBL8148 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TIENOXOLOL
The Cochrane Collaboration TIENOXOLOL

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 CHEMBL8148. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.998
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.986
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.983
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.972
CHEMBL5514 Huntingtin Homo sapiens 0.947
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.944
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.871
CHEMBL2392 DNA polymerase beta Homo sapiens 0.763
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.710
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.702
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.693
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.687
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.504
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.492
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.459
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.238
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.217



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.997
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.986
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.971
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.938
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.907
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.838
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.778
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.727
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.715
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.672
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.574
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.554
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.514
CHEMBL5514 Huntingtin Homo sapiens 0.462
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.413
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.397
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.389
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.366

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.5 420.1719 3.3 9 96.89 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.64 9.48 2.9 .77 2 29 0.54

Structural Alerts

There are 2 structural alerts for CHEMBL8148. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PHMRLCQEIQGCHH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8148



ACToR 90055-97-3
Nikkaji J227.944D
PubChem 65678
PubChem: Thomson Pharma 14807002
SureChEMBL SCHEMBL635256

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