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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517427
CHEMBL517427
Compound Name NILVADIPINE
ChEMBL Synonyms NIVADIPINE | CL 287,389 | NILVADIPINE | SK&F 102,362 | FK 235
Max Phase 3
Trade Names
Molecular Formula C19H19N3O6

Additional synonyms for CHEMBL517427 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=C(NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C)C#N
Standard InChI InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(1 ...
Download InChI
Standard InChI Key FAIIFDPAEUKBEP-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL517427

Molecule Features

CHEMBL517427 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ATC

Clinical Data

ClinicalTrials.gov NILVADIPINE
The Cochrane Collaboration NILVADIPINE

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 CHEMBL517427. 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
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
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.998
CHEMBL2392 DNA polymerase beta Homo sapiens 0.995
CHEMBL2331047 Sodium/iodide cotransporter Rattus norvegicus 0.992
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.960
CHEMBL5514 Huntingtin Homo sapiens 0.958
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.951
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.937
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.924
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.916
CHEMBL1871 Androgen Receptor Homo sapiens 0.886
CHEMBL3526 Muscle glycogen phosphorylase Homo sapiens 0.850
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.728
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.634



10uM


ChEMBL_ID Target Name Organism Score
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
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
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.997
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.993
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.991
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.983
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.953
CHEMBL5514 Huntingtin Homo sapiens 0.948
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.938
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.880
CHEMBL2331047 Sodium/iodide cotransporter Rattus norvegicus 0.840
CHEMBL2392 DNA polymerase beta Homo sapiens 0.808
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.788
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.781
CHEMBL1871 Androgen Receptor Homo sapiens 0.661
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.633
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.630

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
385.4 385.1274 2.46 5 131.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 1 28 0.46

Structural Alerts

There are 7 structural alerts for CHEMBL517427. 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
C08CA10 - nilvadipine

ChemSpider ChemSpider:FAIIFDPAEUKBEP-UHFFFAOYSA-N
PubChem SID: 144205992 SID: 50112689
Wikipedia Nilvadipine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517427



ACToR 75530-68-6
BindingDB 50103634
ChEBI 31911
ChemicalBook CB9223154
DrugBank DB06712
DrugCentral 1934
eMolecules 902199
EPA CompTox Dashboard DTXSID2046624
Human Metabolome Database HMDB0015657
LINCS LSM-6501
MolPort MolPort-003-849-390
NMRShiftDB 20209816
PharmGKB PA165958385
PubChem 4494
PubChem: Drugs of the Future 12013601
PubChem: Thomson Pharma 14829624
Selleck nilvadipine-arc029
SureChEMBL SCHEMBL33729

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