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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308853
CHEMBL1308853
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H8O7S

Additional synonyms for CHEMBL1308853 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.OC(=O)c1cc(ccc1O)S(=O)(=O)O
Standard InChI InChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1 ...
Download InChI
Standard InChI Key PAUDQWJTTVPGHZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308853

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 CHEMBL1308853. 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
CHEMBL2334 Caspase-3 Homo sapiens 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.997
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.997
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.988
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.981
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.975
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.941
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.891
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.785
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.501
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.492
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.340
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.239
CHEMBL3308 Caspase-6 Homo sapiens 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.999
CHEMBL2334 Caspase-3 Homo sapiens 0.999
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.999
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.986
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.985
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.975
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.959
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.954
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.795
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.764
CHEMBL3308 Caspase-6 Homo sapiens 0.734
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.714
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.697
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.668
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.662
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.492
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.456
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.380
CHEMBL2392 DNA polymerase beta Homo sapiens 0.331

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
218.2 217.9885 0.55 2 120.28 ACID


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
-.62 - -.84 -5.34 1 14 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1308853. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAUDQWJTTVPGHZ-UHFFFAOYSA-N
PubChem SID: 863770

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308853



eMolecules 503792
EPA CompTox Dashboard DTXSID80349828
PubChem 665025
SureChEMBL SCHEMBL818713

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