ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1377575
CHEMBL1377575
Compound Name HOMOSALATE
ChEMBL Synonyms HOMOMENTHYL SALICYLATE | HELIOPHAN | HOMOSALATE
Max Phase 0
Trade Names
Molecular Formula C16H22O3

Additional synonyms for CHEMBL1377575 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O
Standard InChI InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4- ...
Download InChI
Standard InChI Key WSSJONWNBBTCMG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1377575

Molecule Features

CHEMBL1377575 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov HOMOSALATE
The Cochrane Collaboration HOMOSALATE

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 CHEMBL1377575. 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
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.983
CHEMBL237 Kappa opioid receptor Homo sapiens 0.920
CHEMBL3045 Protein kinase C beta Homo sapiens 0.892
CHEMBL3616 Protein kinase C eta Homo sapiens 0.816
CHEMBL1871 Androgen Receptor Homo sapiens 0.520
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.333



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3045 Protein kinase C beta Homo sapiens 0.901
CHEMBL237 Kappa opioid receptor Homo sapiens 0.893
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.877
CHEMBL3616 Protein kinase C eta Homo sapiens 0.607
CHEMBL1871 Androgen Receptor Homo sapiens 0.447
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.275
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
262.4 262.1569 3.76 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.1 - 5.95 5.87 1 19 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL1377575. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSSJONWNBBTCMG-UHFFFAOYSA-N
PubChem SID: 144204725 SID: 144209307 SID: 144213399 SID: 170465478 SID: 17389300 SID: 26747404

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1377575



ACToR 52253-93-7 118-56-9
ChEBI 91642
ChemicalBook CB2203124
DrugCentral 3279
eMolecules 1013809
EPA CompTox Dashboard DTXSID1026241
IBM Patent System A9C0EF46F945C57192BD8FB84B98DC8F
LINCS LSM-1475
Mcule MCULE-8750002732
MolPort MolPort-001-793-236
Nikkaji J5.301E
PubChem 8362
PubChem: Thomson Pharma 15269074
SureChEMBL SCHEMBL16207

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