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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104857
CHEMBL2104857
Compound Name PETRICHLORAL
ChEMBL Synonyms PETRICHLORAL
Max Phase 0
Trade Names
Molecular Formula C13H16Cl12O8

Additional synonyms for CHEMBL2104857 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)C ...
Download SMILES
Standard InChI InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11( ...
Download InChI
Standard InChI Key OKACKALPXHBEMA-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104857

Molecule Features

CHEMBL2104857 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 PETRICHLORAL
The Cochrane Collaboration PETRICHLORAL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104857. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.898
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.744
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.666
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.662
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.543
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.542
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.396
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.342
CHEMBL3338 Squalene synthetase Homo sapiens 0.307
CHEMBL402 HMG-CoA reductase Homo sapiens 0.282
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.250



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.960
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.758
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.707
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.700
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.564
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.560
CHEMBL2552 Carboxypeptidase B Homo sapiens 0.523
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.338
CHEMBL402 HMG-CoA reductase Homo sapiens 0.296
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 0.229
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
725.7 719.7107 4.79 12 117.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 8 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.96 - 6.79 6.79 0 33 0.17

Structural Alerts

There are 9 structural alerts for CHEMBL2104857. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKACKALPXHBEMA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104857



ACToR 78-12-6
ChEBI 135877
DrugCentral 2086
IBM Patent System 481AE51301A005FC01DE7AEFAAFFDBA2
Nikkaji J4.218H
PubChem 6519
PubChem: Thomson Pharma 15088807
SureChEMBL SCHEMBL317125

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