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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200522
CHEMBL1200522
Compound Name AVOBENZONE
ChEMBL Synonyms BUTYL METHOXYDIBENZOYLMETHANE | AVOBENZONE | PARSOL 1789
Max Phase 4 (Approved)
Trade Names PARSOL 1789
Molecular Formula C20H22O3

Additional synonyms for CHEMBL1200522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C
Standard InChI InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22 ...
Download InChI
Standard InChI Key XNEFYCZVKIDDMS-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200522

Molecule Features

CHEMBL1200522 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 AVOBENZONE
The Cochrane Collaboration AVOBENZONE

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 CHEMBL1200522. 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
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.640
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.417
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.382
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.375
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.314
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.310
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.303
CHEMBL1985 Glucagon receptor Homo sapiens 0.267
CHEMBL1855 Gonadotropin-releasing hormone receptor Homo sapiens 0.263
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.258



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4497 NADH-ubiquinone oxidoreductase chain 1 Bos taurus 0.883
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.585
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.470
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.450
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.377
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.302
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.4 310.1569 4.54 6 43.37 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.74 - 4.19 4.19 2 23 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL1200522. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XNEFYCZVKIDDMS-UHFFFAOYSA-N
DailyMed avobenzone
PubChem SID: 144204980 SID: 144209994 SID: 170464749 SID: 174006249 SID: 26748930 SID: 93576912
Wikipedia Avobenzone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200522



ACToR 112725-59-4 70356-09-1
ChEBI 134751
DrugBank DB09495
DrugCentral 4242
eMolecules 2736196
EPA CompTox Dashboard DTXSID9044829
FDA SRS G63QQF2NOX
IBM Patent System EE19641966664085357B930F804ECDD7
MolPort MolPort-003-666-540
Nikkaji J149.841J
PubChem 51040
PubChem: Thomson Pharma 14923348
Selleck Avobenzone(Parsol-1789)
SureChEMBL SCHEMBL15650
ZINC ZINC000000000973

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