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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221886
CHEMBL221886
Compound Name SISOMICIN
ChEMBL Synonyms SCH 13475 SULFATE | SISSOMICIN | SISOMICIN | SISOMICIN SULFATE | Siseptin
Max Phase 3
Trade Names
Molecular Formula C19H37N5O7

Additional synonyms for CHEMBL221886 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@ ...
Download SMILES
Standard InChI InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15- ...
Download InChI
Standard InChI Key URWAJWIAIPFPJE-YFMIWBNJSA-N

Sources

  • DrugMatrix
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL221886

Molecule Features

CHEMBL221886 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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 SISOMICIN
The Cochrane Collaboration SISOMICIN

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 CHEMBL221886. 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
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.995
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.837
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.721
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 0.688
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.998
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.997
CHEMBL1075302 Sodium/glucose cotransporter 2 Mus musculus 0.988
CHEMBL6135 Neuraminidase Influenza A virus 0.973
CHEMBL1973 Tyrosinase Homo sapiens 0.965
CHEMBL3482 Beta-galactosidase Bos taurus 0.928
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.916
CHEMBL4208 Proteasome component C5 Homo sapiens 0.909
CHEMBL3988 Ephrin type-A receptor 4 Homo sapiens 0.902
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 0.822
CHEMBL3032 Protein kinase N2 Homo sapiens 0.817
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.805
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.762
CHEMBL2074 Maltase-glucoamylase Homo sapiens 0.756
CHEMBL5072 Ephrin type-B receptor 1 Homo sapiens 0.727
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 0.711
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.672
CHEMBL5941 Serine/threonine-protein kinase MST4 Homo sapiens 0.656
CHEMBL5914 Mitogen-activated protein kinase kinase kinase 2 Homo sapiens 0.588

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
447.5 447.2693 -3.85 6 213.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 8 2 12 12 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 10.84 -3.33 -8.23 0 31 0.2

Structural Alerts

There are 2 structural alerts for CHEMBL221886. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01G - AMINOGLYCOSIDE ANTIBACTERIALS
J01GB - Other aminoglycosides
J01GB08 - sisomicin

ChemSpider ChemSpider:URWAJWIAIPFPJE-YFMIWBNJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221886



Brenda 3365 7522
ChEBI 9169
DrugBank DB12604
DrugCentral 2447
FDA SRS X55XSL74YQ
IBM Patent System 602B69015EB42260E632C30DC774C3AA
KEGG Ligand C00494
MolPort MolPort-027-720-465
Nikkaji J342.544D
PDBe SIS
PubChem 36119
PubChem: Thomson Pharma 15226656
SureChEMBL SCHEMBL49395
ZINC ZINC000056870809

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