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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1512677
CHEMBL1512677
Compound Name AMYLMETACRESOL
ChEMBL Synonyms THROATIES | AMYLMETACRESOL
Max Phase 4 (Approved)
Trade Names THROATIES
Molecular Formula C12H18O

Additional synonyms for CHEMBL1512677 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCc1ccc(C)cc1O
Standard InChI InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H, ...
Download InChI
Standard InChI Key CKGWFZQGEQJZIL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1512677

Molecule Features

CHEMBL1512677 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov AMYLMETACRESOL
The Cochrane Collaboration AMYLMETACRESOL

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 CHEMBL1512677. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.995
CHEMBL3318 Tyrosinase Agaricus bisporus 0.992
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.966
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.952
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.871
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.611
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.438
CHEMBL2439 Myeloperoxidase Homo sapiens 0.433
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.419
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.318
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.301
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.270
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.256
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.233
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.954
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.949
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 0.929
CHEMBL3318 Tyrosinase Agaricus bisporus 0.790
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.741
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.646
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.616
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.569
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.555
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.318
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.316
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.305
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.246
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178.3 178.1358 3.43 4 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
10.55 - 4.49 4.49 1 13 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL1512677. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CKGWFZQGEQJZIL-UHFFFAOYSA-N
PubChem SID: 144206204 SID: 50125738

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1512677



ACToR 1300-94-3
ChEBI 48213
DrugBank DB13908
eMolecules 10172135
EPA CompTox Dashboard DTXSID8046791
FDA SRS 05W904P57F
IBM Patent System CB42A749A647AA77A1B1653F41BCA76D
MolPort MolPort-006-113-147
Nikkaji J118.441E
PubChem 14759
PubChem: Thomson Pharma 15017238
SureChEMBL SCHEMBL302197
ZINC ZINC000002039651

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