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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL325372
CHEMBL325372
Compound Name METHYLPARABEN
ChEMBL Synonyms METHYLPARABEN SODIUM | METHYL PARAHYDROXYBENZOATE | METHYLPARABEN | METHYL P-HYDROXYBENZOATE | E218
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL325372 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Standard InChI Key LXCFILQKKLGQFO-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL325372

Molecule Features

CHEMBL325372 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 METHYLPARABEN
The Cochrane Collaboration METHYLPARABEN

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 CHEMBL325372. 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
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.968
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.727
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.678
CHEMBL299 Protein kinase C alpha Homo sapiens 0.642
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.571
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.557
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.457
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.413
CHEMBL3616 Protein kinase C eta Homo sapiens 0.344
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.297
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.288
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.255
CHEMBL5514 Huntingtin Homo sapiens 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.938
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.868
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.804
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.797
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.628
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.580
CHEMBL299 Protein kinase C alpha Homo sapiens 0.536
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.442
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.431
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.390
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.284
CHEMBL2392 DNA polymerase beta Homo sapiens 0.254
CHEMBL242 Estrogen receptor beta Homo sapiens 0.248
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.230
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.227
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.207
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0473 1.44 2 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
8.31 - 1.88 1.83 1 11 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL325372. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LXCFILQKKLGQFO-UHFFFAOYSA-N
PubChem SID: 144205169 SID: 144209516 SID: 144210329 SID: 170465480 SID: 26754470 SID: 50085960
Wikipedia Methylparaben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL325372



ACToR 99-76-3
BindingDB 50209100
Brenda 62700 54718 91708 25453
ChEBI 31835
DrugCentral 1766
eMolecules 513564
EPA CompTox Dashboard DTXSID4022529
FDA SRS A2I8C7HI9T
Guide to Pharmacology 6273
Human Metabolome Database HMDB32572
IBM Patent System 16E1CAB8862555EAA311247C87829AAE
Mcule MCULE-5368262482
Metabolights MTBLC31835
MolPort MolPort-000-872-072
Nikkaji J3.996I
NMRShiftDB 10008850
PDBe MPB
PubChem 7456
PubChem: Thomson Pharma 14772312
SureChEMBL SCHEMBL4440
ZINC ZINC000000001712

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