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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1326877
CHEMBL1326877
Compound Name DIOXYBENZONE
ChEMBL Synonyms DIOXYBENZONE
Max Phase 0
Trade Names
Molecular Formula C14H12O4

Additional synonyms for CHEMBL1326877 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C(=O)c2ccccc2O)c(O)c1
Standard InChI InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5- ...
Download InChI
Standard InChI Key MEZZCSHVIGVWFI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1326877

Molecule Features

CHEMBL1326877 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 DIOXYBENZONE
The Cochrane Collaboration DIOXYBENZONE

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 CHEMBL1326877. 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
CHEMBL4766 Pyruvate dehydrogenase kinase isoform 1 Homo sapiens 0.969
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.853
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.829
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.728
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.720
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.710
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.696
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.591
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.522
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.519
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.470
CHEMBL242 Estrogen receptor beta Homo sapiens 0.408
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.389
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.377
CHEMBL5514 Huntingtin Homo sapiens 0.360
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.260



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3394 Tubulin beta chain Bos taurus 0.994
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.940
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.939
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.904
CHEMBL2622 Aldose reductase Rattus norvegicus 0.815
CHEMBL4766 Pyruvate dehydrogenase kinase isoform 1 Homo sapiens 0.813
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.771
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.727
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.719
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.670
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.667
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.638
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.599
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.528
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.451
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.445
CHEMBL5514 Huntingtin Homo sapiens 0.423
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.417
CHEMBL2392 DNA polymerase beta Homo sapiens 0.387
CHEMBL3318 Tyrosinase Agaricus bisporus 0.376

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.3 244.0736 2.34 3 66.76 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.11 - 4.31 3.69 2 18 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL1326877. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MEZZCSHVIGVWFI-UHFFFAOYSA-N
PubChem SID: 11112287 SID: 124882184 SID: 144203968 SID: 144208191 SID: 170465540 SID: 26748001 SID: 56463069

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1326877



ACToR 131-53-3
Brenda 174810
ChEBI 34208
ChemicalBook CB5191699
DrugBank DB11221
DrugCentral 3159
eMolecules 497544
EPA CompTox Dashboard DTXSID3022403
FDA SRS B762XZ551X
IBM Patent System 448F551ECC1702F7E26FB0B90E69385E
KEGG Ligand C14283
LINCS LSM-2493
Mcule MCULE-2204733956
MolPort MolPort-001-760-067
Nikkaji J5.560C
PubChem 8569
PubChem: Thomson Pharma 15246160
SureChEMBL SCHEMBL15894
ZINC ZINC000000037293

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