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Compound Detail

CHEMBL29411

THYMOL
🧪 Phase II
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🧪 Phase II
Cc1ccc(C(C)C)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29411
Name THYMOL
Phase Phase II
Structure Type MOL
InChI Key MGSRCZKZVOBKFT-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

3-hydroxy-p-cymene Apiguard Eftab FEMA NO. 3066 Gppe mthwsh tab Listerine NSC-11215 NSC-47821 NSC-49142 P-cymen-3-ol Sotol Tellodont +5 more
4
Targets
24
Activities
3
Assay Types
0
PK Parameters
20
Publications
17
Known Names
3
Indications

Molecular Properties

150.2
MW (Da)
2.82
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C10H14O
MW 150.22
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.35

Indications

Gonorrhea Gingivitis Tooth Diseases

Activity Summary

IC50 12 meas.
EC50 11 meas. best 5.22
Ki 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 5.22 4.5486 6000.0 7
Unchecked
CHEMBL612545
 Ki 5.09 5.09 8200.0 1
Heat sensitive channel TRPV3
CHEMBL3879847
 EC50 4.54 4.54 29000.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 EC50 4.28 4.28 52200.0 1
Unchecked
CHEMBL612545
 EC50 4.08 4.08 84100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 EC50 = 6000.0 nM 5.22 Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as in... 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 6000.0 nM 5.22 Activation of human TRPA1 assessed as stimulation of intracellular Ca2+ levels 22503249
Unchecked Ki = 8200.0 nM 5.09 Inhibition of Cochliobolus lunatus CYP53A15 expressed in Escherichia coli 18505250
Transient receptor potential cation channel subfamily A member 1 EC50 = 20000.0 nM 4.7 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Heat sensitive channel TRPV3 EC50 = 29000.0 nM 4.54 Activation of rat TRPV3 overexpressed in HEK293 cells assessed as increase in 2-... 27352042
Transient receptor potential cation channel subfamily M member 8 EC50 = 52200.0 nM 4.28 Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 60255.96 nM 4.22 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 60000.0 nM 4.22 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 62500.0 nM 4.2 Activation of TRPA1 channel 20356305
Unchecked EC50 = 84100.0 nM 4.08 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 86900.0 nM 4.06 Agonist activity at TRPA1 (unknown origin) by calcium imaging assay 33129991

Literature References

PubMed DOI Target Context # Activities
25454269 10.1016/j.bmcl.2014.10.028 Mus musculus 14
19651906 10.1128/aac.00624-09 Staphylococcus aureus 12
19651906 10.1128/aac.00624-09 Mammaliicoccus sciuri 12
19651906 10.1128/aac.00624-09 Staphylococcus haemolyticus 12
19651906 10.1128/aac.00624-09 Staphylococcus epidermidis 12
19651906 10.1128/aac.00624-09 Staphylococcus simulans 12
19651906 10.1128/aac.00624-09 Staphylococcus hominis 12
16789751 10.1021/jm060230+ ADMET 10
15113155 10.1021/jf035386m ADMET 7
23273412 10.1016/j.bmcl.2012.12.001 Radical scavenging activity 6
30098868 10.1016/j.bmcl.2018.08.003 No relevant target 6
- 10.1007/s00044-013-0809-8 Candida albicans 6
7595592 10.1021/np50122a018 Psoroptes ovis 6
- 10.1007/s00044-011-9656-7 NON-PROTEIN TARGET 5
23218603 10.1016/j.bmcl.2012.11.016 Rattus norvegicus 5
36731248 10.1016/j.bmc.2023.117187 Quinolone resistance protein NorA 4
22503249 10.1016/j.bmcl.2012.03.055 Transient receptor potential cation channel subfamily M member 8 4
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 4
19223628 10.1128/aac.01293-08 Staphylococcus aureus 4
22503249 10.1016/j.bmcl.2012.03.055 Transient receptor potential cation channel subfamily A member 1 4

Data from ChEMBL 36 via Core Engine