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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL146
CHEMBL146
Compound Name BUTYLATED HYDROXYTOLUENE
ChEMBL Synonyms BUTYLATED HYDROXYTOLUENE | Butylhydroxytoluene | BHT | E321
Max Phase 2
Trade Names
Molecular Formula C15H24O

Additional synonyms for CHEMBL146 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Standard InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/ ...
Download InChI
Standard InChI Key NLZUEZXRPGMBCV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL146

Molecule Features

CHEMBL146 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ASTHMAD001249EFO:0000270ASTHMA1ClinicalTrials

Clinical Data

ClinicalTrials.gov BUTYLATED HYDROXYTOLUENE
The Cochrane Collaboration BUTYLATED HYDROXYTOLUENE

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 CHEMBL146. 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
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.982
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.872
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.857
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.796
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.668
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.488
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.287



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.991
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.971
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.955
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.680
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.610
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.539
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.302
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.289
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
220.4 220.1827 4.88 2 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.76 - 5.17 5.17 1 16 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL146. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NLZUEZXRPGMBCV-UHFFFAOYSA-N
PubChem SID: 11532869 SID: 144207086 SID: 144208291 SID: 144213719 SID: 170466785 SID: 17390001 SID: 26753102
Wikipedia Butylated_hydroxytoluene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL146



ACToR 102962-45-8 950-56-1 128-37-0 25377-21-3
BindingDB 50079507
Brenda 108003 29829
ChEBI 34247
eMolecules 475654
EPA CompTox Dashboard DTXSID2020216
FDA SRS 1P9D0Z171K
Human Metabolome Database HMDB0033826
IBM Patent System C1965B2579E633BF13CA85A3A1B98A41
KEGG Ligand C14693
LINCS LSM-19020
Mcule MCULE-4627478482
MolPort MolPort-000-872-015
Nikkaji J2.939D
NMRShiftDB 10008752
PubChem 31404
PubChem: Thomson Pharma 14749112
SureChEMBL SCHEMBL3950
ZINC ZINC000001481993

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