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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104030
CHEMBL2104030
Compound Name ARANIDIPINE
ChEMBL Synonyms ARANIDIPINE
Max Phase 0
Trade Names
Molecular Formula C19H20N2O7

Additional synonyms for CHEMBL2104030 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(=O)C)C
Standard InChI InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(1 ...
Download InChI
Standard InChI Key NCUCGYYHUFIYNU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104030

Molecule Features

CHEMBL2104030 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

Clinical Data

ClinicalTrials.gov ARANIDIPINE
The Cochrane Collaboration ARANIDIPINE

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 CHEMBL2104030. 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
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 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 0.999
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.999
CHEMBL5514 Huntingtin Homo sapiens 0.999
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.997
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.997
CHEMBL2331047 Sodium/iodide cotransporter Rattus norvegicus 0.996
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.993
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.980
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.973
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.926
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.914



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
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 1.000
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.998
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.998
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.997
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.995
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.993
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.991
CHEMBL2392 DNA polymerase beta Homo sapiens 0.988
CHEMBL5514 Huntingtin Homo sapiens 0.988
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.986
CHEMBL4143 Calpain 2 Sus scrofa 0.986
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.961
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.944
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.926
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.914

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
388.4 388.1271 2.13 6 124.84 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
- 2.56 3.23 3.23 1 28 0.45

Structural Alerts

There are 9 structural alerts for CHEMBL2104030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NCUCGYYHUFIYNU-UHFFFAOYSA-N
PubChem SID: 124893774 SID: 144206554 SID: 170465977

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104030



ACToR 86780-90-7
ChEBI 31232
DrugBank DB09229
DrugCentral 234
EPA CompTox Dashboard DTXSID9048649
MolPort MolPort-005-940-739
PubChem 2225
PubChem: Drugs of the Future 12013878
PubChem: Thomson Pharma 14902890
SureChEMBL SCHEMBL49910

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