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Compound Detail

CHEMBL443605

HEXYLRESORCINOL
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CCCCCCc1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443605
Name HEXYLRESORCINOL
Phase Preclinical
Structure Type MOL
InChI Key WFJIVOKAWHGMBH-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

4-hexylresorcinol E-586 Hexylresorcinol INS NO.586 INS-586 Sucrets
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
6
Known Names

Molecular Properties

194.3
MW (Da)
3.22
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C12H18O2
MW 194.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.99

ATC Classification

R02AA12
hexylresorcinol
Level 1: RESPIRATORY SYSTEM
Level 2: THROAT PREPARATIONS

Activity Summary

IC50 8 meas. best 6.25
Ki 2 meas. best 4.41
EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL1973
 IC50 6.25 5.14 560.0 2
Tyrosinase
CHEMBL3318
 IC50 6.25 6.1567 560.0 3
Unchecked
CHEMBL612545
 EC50 6.11 6.11 781.0 1
Mushroom tyrosinase
CHEMBL6066154
 IC50 5.92 5.92 1200.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.55 5.445 2800.0 2
Tyrosinase
CHEMBL1973
 Ki 4.41 4.41 39000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 560.0 nM 6.25 Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachro... 24332496
Tyrosinase IC50 = 560.0 nM 6.25 Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as ... 26386819
Tyrosinase IC50 = 610.0 nM 6.21 Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric m... 30470492
Unchecked EC50 = 781.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Tyrosinase IC50 = 980.0 nM 6.01 Inhibition of mushroom tyrosine kinase assessed as oxidation of 0.25 mM L-3,4-di... 19054671
Mushroom tyrosinase IC50 = 1200.0 nM 5.92 Inhibition of mushroom tyrosinase using L-tyrosine as substrate by spectrophotom... 32787103
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2800.0 nM 5.55 Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubate... 23871907
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4600.0 nM 5.34 Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using ar... 23871907
Tyrosinase Ki = 39000.0 nM 4.41 Inhibition of human His-tagged tyrosinase expressed in HEK 293 cells using L-DOP... 32787103
Tyrosinase Ki = 39000.0 nM 4.41 Binding affinity to human His-tagged tyrosinase CD expressed in HEK293 cells ass... 35717871
Tyrosinase IC50 = 94000.0 nM 4.03 Inhibition of human His-tagged tyrosinase expressed in HEK 293 cells using L-DOP... 32787103

Literature References

PubMed DOI Target Context # Activities
23871907 10.1016/j.ejmech.2013.06.039 Polyunsaturated fatty acid 5-lipoxygenase 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23871907 10.1016/j.ejmech.2013.06.039 Polyunsaturated fatty acid lipoxygenase ALOX15 2
23871907 10.1016/j.ejmech.2013.06.039 Polyunsaturated fatty acid lipoxygenase ALOX12 2
32787103 10.1021/acs.jmedchem.0c00994 Tyrosinase 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
35717871 10.1016/j.ejmech.2022.114525 Tyrosinase 1
32787103 10.1021/acs.jmedchem.0c00994 Mushroom tyrosinase 1
30470492 10.1016/j.bmcl.2018.11.029 Tyrosinase 1
19054671 10.1016/j.bmcl.2008.11.020 Tyrosinase 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
26386819 10.1016/j.bmc.2015.09.014 Tyrosinase 1
24332496 10.1016/j.bmcl.2013.11.063 Tyrosinase 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
20020916 10.1080/15376510701857262 Phospholipidosis 1

Data from ChEMBL 36 via Core Engine