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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76688
CHEMBL76688
Compound Name SIVELESTAT
ChEMBL Synonyms Sivelestat | SIVELESTAT SODIUM | ONO-5046.NA | ONO-5046
Max Phase 3
Trade Names
Molecular Formula C20H22N2O7S

Additional synonyms for CHEMBL76688 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O
Standard InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)3 ...
Download InChI
Standard InChI Key BTGNGJJLZOIYID-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL76688

Molecule Features

CHEMBL76688 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 SIVELESTAT
The Cochrane Collaboration SIVELESTAT

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 CHEMBL76688. 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
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.962
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.824
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.735
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.619
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.332
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.289
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.996
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.808
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.496
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.454
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.413
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.367
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.348
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.303

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
434.5 434.1148 2.25 7 138.87 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.67 - 2.71 -1.19 2 30 0.45

Structural Alerts

There are 4 structural alerts for CHEMBL76688. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTGNGJJLZOIYID-UHFFFAOYSA-N
Wikipedia Sivelestat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76688



ACToR 127373-66-4
BindingDB 50084637 166439
Brenda 167781 5430 11628
ChEBI 135704
DrugBank DB12863
DrugCentral 2452
eMolecules 10459154
EPA CompTox Dashboard DTXSID9048304
FDA SRS DWI62G0P59
Guide to Pharmacology 6441
IBM Patent System 976747EA1E4566A4E4EBCF66B4F62EB9
MolPort MolPort-009-199-195
Nikkaji J464.383F
PubChem 107706
PubChem: Thomson Pharma 14759000
SureChEMBL SCHEMBL123221
ZINC ZINC000021298097

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