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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29411
CHEMBL29411
Compound Name THYMOL
ChEMBL Synonyms THYMOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C10H14O

Additional synonyms for CHEMBL29411 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccc(C)cc1O
Standard InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Standard InChI Key MGSRCZKZVOBKFT-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL29411

Molecule Features

CHEMBL29411 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov THYMOL
The Cochrane Collaboration THYMOL

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 CHEMBL29411. 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
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 1.000
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.988
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.941
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.830
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.467
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.384
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.306
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.291
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.279



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 1.000
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.998
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.996
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.883
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 0.717
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.531
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.445
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.420
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.406
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.366
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.251
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.206
CHEMBL3636 Neuromedin B receptor Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
150.2 150.1045 3.27 1 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
10.59 - 3.25 3.25 1 11 0.65

Structural Alerts

There are no structural alerts for CHEMBL29411

Compound Cross References

ChemSpider ChemSpider:MGSRCZKZVOBKFT-UHFFFAOYSA-N
PubChem SID: 144205166 SID: 144210676 SID: 170465504 SID: 29215297 SID: 47193695
Wikipedia Thymol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29411



ACToR 89-83-8
BindingDB 50240432
Brenda 8200
ChEBI 27607
DrugBank DB02513
DrugCentral 4258
eMolecules 484465
EPA CompTox Dashboard DTXSID6034972
FDA SRS 3J50XA376E
Guide to Pharmacology 2499
Human Metabolome Database HMDB0001878
IBM Patent System 9CAAE266197EF89C83F0224151CC223D
KEGG Ligand C09908
LipidMaps LMPR0102090029
Mcule MCULE-1453057719
Metabolights MTBLC27607
MolPort MolPort-001-791-636
Nikkaji J10.606B
NMRShiftDB 10008971
PDBe IPB
PubChem 6989
PubChem: Thomson Pharma 15321622
SureChEMBL SCHEMBL22165
ZINC ZINC000000967597

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