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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 0.931
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.861
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.743
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.680
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.644
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.606
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.420
CHEMBL402 HMG-CoA reductase Homo sapiens 0.371
CHEMBL3338 Squalene synthetase Homo sapiens 0.328
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.307
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.279
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.269
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.268
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.267
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.247
CHEMBL2552 Carboxypeptidase B Homo sapiens 0.243
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.967
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.850
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.837
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.692
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.663
CHEMBL2552 Carboxypeptidase B Homo sapiens 0.643
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.492
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.469
CHEMBL402 HMG-CoA reductase Homo sapiens 0.439
CHEMBL2721 Excitatory amino acid transporter 3 Homo sapiens 0.428
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.369
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.335
CHEMBL4973 Excitatory amino acid transporter 2 Homo sapiens 0.318
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 0.310
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.229
CHEMBL3720 ATP-citrate synthase Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
725.7 719.7107 4.5 16 117.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 - 6.8 6.79 0 33 0.14

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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