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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2047171
CHEMBL2047171
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H32O7S

Additional synonyms for CHEMBL2047171 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc([14CH2]Oc3ccc4[C@H](CC(=O ...
Download SMILES
Standard InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2 ...
Download InChI
Standard InChI Key BZCALJIHZVNMGJ-JYFLCFGJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2047171

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 CHEMBL2047171. 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
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 1.000
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.952
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.826
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.463



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 1.000
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.999
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.995
CHEMBL5339 G-protein coupled receptor 120 Homo sapiens 0.958
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.926
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.345
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.260

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
524.6 524.1869 5.09 11 107.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.36 - 4.4 1.44 3 37 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL2047171. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BZCALJIHZVNMGJ-JYFLCFGJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2047171



PubChem 70692508

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