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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39861
CHEMBL39861
Compound Name PELRETIN
ChEMBL Synonyms RWJ 18704 | ORF 18704 | Pelretin | BASF 43915
Max Phase 0
Trade Names
Molecular Formula C23H28O2

Additional synonyms for CHEMBL39861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/c1ccc(cc1)C(=O)O)\C=C\C2=C(C)CCCC2(C)C
Standard InChI InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9 ...
Download InChI
Standard InChI Key YRNAHKPMDMVFMV-GMICYETFSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL39861

Molecule Features

CHEMBL39861 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PELRETIN
The Cochrane Collaboration PELRETIN

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 CHEMBL39861. 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
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.999
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.998
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.997
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.905
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.672
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.454
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.446
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.378
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.367
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.287
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.253
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.997
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.977
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.961
CHEMBL5398 Hepatocyte nuclear factor 4-alpha Homo sapiens 0.911
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.843
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.751
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.550
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.459
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.442
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.359

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
336.5 336.2089 6.43 5 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.24 - 7.26 4.41 1 25 0.63

Structural Alerts

There are 8 structural alerts for CHEMBL39861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YRNAHKPMDMVFMV-GMICYETFSA-N
Wikipedia Pelretin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39861



ACToR 91587-01-8
FDA SRS H9MC68UEZ9
PubChem 6435504
SureChEMBL SCHEMBL666635

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