ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1625
CHEMBL1625
Compound Name OXYBENZONE
ChEMBL Synonyms UVINUL M40 | OXYBENZONE
Max Phase 4 (Approved)
Trade Names UVINUL M40
Molecular Formula C14H12O3

Additional synonyms for CHEMBL1625 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C(=O)c2ccccc2)c(O)c1
Standard InChI InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2- ...
Download InChI
Standard InChI Key DXGLGDHPHMLXJC-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1625

Molecule Features

CHEMBL1625 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Clinical Data

ClinicalTrials.gov OXYBENZONE
The Cochrane Collaboration OXYBENZONE

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 CHEMBL1625. 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
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.952
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.934
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.843
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.501
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.498
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.424
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.390
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.363
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.325
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.316
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.267
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.252
CHEMBL5514 Huntingtin Homo sapiens 0.241



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.998
CHEMBL2622 Aldose reductase Rattus norvegicus 0.914
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.866
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.823
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.688
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.618
CHEMBL3394 Tubulin beta chain Bos taurus 0.575
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.528
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.459
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.458
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.358
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.349
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.324
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.281
CHEMBL2392 DNA polymerase beta Homo sapiens 0.259
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.246
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
228.2 228.0786 2.98 3 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.56 - 4 3.77 2 17 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL1625. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DXGLGDHPHMLXJC-UHFFFAOYSA-N
DailyMed oxybenzone
PubChem SID: 104171298 SID: 11112288 SID: 124882190 SID: 144203969 SID: 144209183 SID: 144213169 SID: 170465010 SID: 17389510 SID: 26747192 SID: 26752298 SID: 49718129 SID: 856513
Wikipedia Oxybenzone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1625



ACToR 131-57-7
BindingDB 50253134
ChEBI 34283
DrugBank DB01428
DrugCentral 3412
eMolecules 483860
EPA CompTox Dashboard DTXSID3022405
FDA SRS 95OOS7VE0Y
Human Metabolome Database HMDB0015497
IBM Patent System 2588EEB2B42F740881B5A454B1752943
KEGG Ligand C14285
LINCS LSM-3309
Mcule MCULE-2222013605
MolPort MolPort-001-760-048
Nikkaji J5.562J
NMRShiftDB 20112359
PharmGKB PA164742933
PubChem 4632
PubChem: Thomson Pharma 14868117
SureChEMBL SCHEMBL15551
ZINC ZINC000000136138

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