ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1726
CHEMBL1726
Compound Name NISOLDIPINE
ChEMBL Synonyms SYSCOR MR 10 | SYSCOR MR 20 | SULAR | SYSCOR MR 30 | NISOLDIPINE | BAY K 5552
Max Phase 4 (Approved)
Trade Names NISOLDIPINE | SULAR | SYSCOR MR 20 | SYSCOR MR 30 | SYSCOR MR 10
Molecular Formula C20H24N2O6

Additional synonyms for CHEMBL1726 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C
Standard InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(1 ...
Download InChI
Standard InChI Key VKQFCGNPDRICFG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1726

Molecule Features

CHEMBL1726 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated L-type calcium channel blocker Voltage-gated L-type calcium channel DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov NISOLDIPINE
The Cochrane Collaboration NISOLDIPINE

Metabolites for CHEMBL1726

Open in full screen

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 CHEMBL1726. 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
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 1.000
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.999
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.996
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.996
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.991
CHEMBL4267 TGF-beta receptor type II Homo sapiens 0.976
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.975
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.968
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.965
CHEMBL2392 DNA polymerase beta Homo sapiens 0.936
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.917
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.915
CHEMBL2331047 Sodium/iodide cotransporter Rattus norvegicus 0.913
CHEMBL5514 Huntingtin Homo sapiens 0.901
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.713



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 1.000
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.996
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.992
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.992
CHEMBL4267 TGF-beta receptor type II Homo sapiens 0.981
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.942
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.933
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.921
CHEMBL5514 Huntingtin Homo sapiens 0.902
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.884
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.854
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.820
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.755
CHEMBL4143 Calpain 2 Sus scrofa 0.721
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.701
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.689

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
388.4 388.1634 3.2 6 107.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.67 4.96 4.96 1 28 0.45

Structural Alerts

There are 7 structural alerts for CHEMBL1726. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C08 - CALCIUM CHANNEL BLOCKERS
C08C - SELECTIVE CALCIUM CHANNEL BLOCKERS WITH MAINLY VASCULAR EFFECTS
C08CA - Dihydropyridine derivatives
C08CA07 - nisoldipine

ChemSpider ChemSpider:VKQFCGNPDRICFG-UHFFFAOYSA-N
DailyMed nisoldipine
PubChem SID: 144205804 SID: 144212682 SID: 170465320 SID: 26758055
Wikipedia Nisoldipine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1726



ACToR 63675-72-9
ChEBI 76917
ChemicalBook CB5147166
DrugBank DB00401
DrugCentral 1942
eMolecules 902203
EPA CompTox Dashboard DTXSID0023371
Guide to Pharmacology 2524
Human Metabolome Database HMDB0014545
KEGG Ligand C07699
LINCS LSM-5172
Mcule MCULE-5009799152
MolPort MolPort-003-666-664
PharmGKB PA450634
PubChem 4499
PubChem: Drugs of the Future 12012773
PubChem: Thomson Pharma 14780577
SureChEMBL SCHEMBL39779

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