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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104181
CHEMBL2104181
Compound Name CHLORALOSE
ChEMBL Synonyms CHLORALOSE
Max Phase 0
Trade Names
Molecular Formula C8H11Cl3O6

Additional synonyms for CHEMBL2104181 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6( ...
Download InChI
Standard InChI Key OJYGBLRPYBAHRT-IPQSZEQASA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104181

Molecule Features

CHEMBL2104181 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CHLORALOSE
The Cochrane Collaboration CHLORALOSE

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 CHEMBL2104181. 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
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.987
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.942
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.881
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.786
CHEMBL2966 Adenosine deaminase Bos taurus 0.774
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.767
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.740
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.739
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.641
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.274
CHEMBL4941 S-methyl-5-thioadenosine phosphorylase Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 0.998
CHEMBL3482 Beta-galactosidase Bos taurus 0.982
CHEMBL2074 Maltase-glucoamylase Homo sapiens 0.981
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.879
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.791
CHEMBL1973 Tyrosinase Homo sapiens 0.728
CHEMBL3106 Thymidine phosphorylase Homo sapiens 0.726
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.717
CHEMBL5648 Purine nucleoside phosphorylase Plasmodium falciparum 0.608
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.598
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.352
CHEMBL2366517 Protease Human immunodeficiency virus 1 0.349
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.339
CHEMBL1075302 Sodium/glucose cotransporter 2 Mus musculus 0.316
CHEMBL2966 Adenosine deaminase Bos taurus 0.278

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
309.5 307.9621 -0.46 2 88.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 - 1.12 1.12 0 17 0.6

Structural Alerts

There are 4 structural alerts for CHEMBL2104181. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OJYGBLRPYBAHRT-IPQSZEQASA-N
PubChem SID: 144205261 SID: 144208645 SID: 144213314

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104181



DrugCentral 3086
eMolecules 30316115 29479388 29781376
EPA CompTox Dashboard DTXSID4020088
FDA SRS 238BZ29MUE
Nikkaji J9.017D
PubChem 7057995
SureChEMBL SCHEMBL39185
ZINC ZINC000003860865

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