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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL92590
CHEMBL92590
Compound Name ACETAMINOSALOL
ChEMBL Synonyms PHENETSAL | Acetaminosalol
Max Phase 0
Trade Names
Molecular Formula C15H13NO4

Additional synonyms for CHEMBL92590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
Standard InChI InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13- ...
Download InChI
Standard InChI Key TWIIVLKQFJBFPW-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL92590

Molecule Features

CHEMBL92590 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 ACETAMINOSALOL
The Cochrane Collaboration ACETAMINOSALOL

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 CHEMBL92590. 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
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.996
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.995
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.977
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.968
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.966
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.964
CHEMBL3318 Tyrosinase Agaricus bisporus 0.964
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.933
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.846
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.836
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.816
CHEMBL5514 Huntingtin Homo sapiens 0.765
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.752
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.732
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.622
CHEMBL2392 DNA polymerase beta Homo sapiens 0.583
CHEMBL209 Trypsin I Homo sapiens 0.471
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.412
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.366
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.229



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.999
CHEMBL3318 Tyrosinase Agaricus bisporus 0.998
CHEMBL2738 Acrosin Homo sapiens 0.994
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.988
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.988
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.982
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.974
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.965
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.947
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.879
CHEMBL5514 Huntingtin Homo sapiens 0.854
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.808
CHEMBL2392 DNA polymerase beta Homo sapiens 0.791
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.784
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.776
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.658
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.648
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.600
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.568
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.451

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.3 271.0845 2.57 3 75.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.87 - 2.56 2.44 2 20 0.66

Structural Alerts

There are 3 structural alerts for CHEMBL92590. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWIIVLKQFJBFPW-UHFFFAOYSA-N
PubChem SID: 144204910 SID: 26748527
Wikipedia Acetaminosalol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL92590



ACToR 118-57-0
ChEBI 135115
DrugCentral 53
eMolecules 1018460
EPA CompTox Dashboard DTXSID7045865
FDA SRS O3J7H54KMD
IBM Patent System 1F9EC159FFCE5650585C051C7A9C58A8
Mcule MCULE-9919200539
Nikkaji J5.302C
PubChem 1984
PubChem: Thomson Pharma 15393141
SureChEMBL SCHEMBL25220
ZINC ZINC000000000865

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