Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL459008

BUTYLPARABEN
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCOC(=O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459008
Name BUTYLPARABEN
Phase Preclinical
Structure Type MOL
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N

Known Names

Butyl hydroxybenzoate Butyl p-hydroxy benzoate Butyl p-hydroxybenzoate Butyl paraben Butyl parahydroxybenzoate Butylparaben FEMA NO. 2203 NSC-13164
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
8
Known Names

Molecular Properties

194.2
MW (Da)
2.35
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C11H14O3
MW 194.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 5.85
Ki 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.85 5.85 1420.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.58 4.58 26400.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 Ki 4.18 4.18 66000.0 1
2-5A-dependent ribonuclease
CHEMBL3575
 IC50 2.62 2.62 2400000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1420.0 nM 5.85 Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive bindin... 29348811
Trypanosoma cruzi IC50 = 26400.0 nM 4.58 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Y 26821820
Oxysterols receptor LXR-beta Ki = 66000.0 nM 4.18 Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli ... 31202993
2-5A-dependent ribonuclease IC50 = 2400000.0 nM 2.62 Inhibition of recombinant full length H-RNAase L (1 to 741 residues) expressed i... 34841869

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
26821820 10.1016/j.bmcl.2016.01.040 Trypanosoma cruzi 2
26821820 10.1016/j.bmcl.2016.01.040 Leishmania infantum 2
34841869 10.1021/acs.jmedchem.1c01156 2-5A-dependent ribonuclease 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
29348811 10.1021/acsmedchemlett.7b00431 MCF7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31202993 10.1016/j.ejmech.2019.06.011 Oxysterols receptor LXR-beta 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
19056282 10.1016/j.bmc.2008.11.040 ADMET 1
34841869 10.1021/acs.jmedchem.1c01156 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
29348811 10.1021/acsmedchemlett.7b00431 Staphylococcus aureus 1
29348811 10.1021/acsmedchemlett.7b00431 Estrogen receptor 1
27324979 10.1016/j.bmcl.2016.06.028 RBL-2H3 1
26821820 10.1016/j.bmcl.2016.01.040 Unchecked 1
26821820 10.1016/j.bmcl.2016.01.040 ADMET 1

Data from ChEMBL 36 via Core Engine