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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1751
CHEMBL1751
Compound Name DIGOXIN
ChEMBL Synonyms DIGOXIN PEDIATRIC | LANOXIN-125 | LANOXIN PEDIATRIC | DIGAMEX | DIGOXIN | LANOXIN-PG | LANOXICAPS | Vanoxin | LANOXIN
Max Phase 4 (Approved)
Trade Names DIGAMEX | LANOXIN | Vanoxin | DIGOXIN | LANOXICAPS | LANOXIN PEDIATRIC | LANOXIN-125 | DIGOXIN PEDIATRIC | LANOXIN-PG
Molecular Formula C41H64O14

Additional synonyms for CHEMBL1751 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H ...
Download SMILES
Standard InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3) ...
Download InChI
Standard InChI Key LTMHDMANZUZIPE-PUGKRICDSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity 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


CHEMBL1751

Molecule Features

CHEMBL1751 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium/potassium-transporting ATPase inhibitor Sodium/potassium-transporting ATPase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
Cytomegalovirus InfectionsD003586EFO:0001062cytomegalovirus infection1ClinicalTrials
Influenza, HumanD007251EFO:0001669influenza infection1ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials
MelanomaD008545EFO:0000756melanoma1ClinicalTrials
NauseaD009325EFO:0006911Chemotherapy-induced nausea and vomiting1ClinicalTrials
PolycythemiaD011086EFO:0005804polycythemia1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence1ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome1ClinicalTrials
WartsD0148602ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression1ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy1ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension1ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
Angioedemas, HereditaryD054179Orphanet:91378Hereditary angioedema1ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis1ClinicalTrials
Sarcoma, KaposiD012514EFO:0000558Kaposi's sarcoma2ClinicalTrials
Atrial FibrillationD001281EFO:0000275atrial fibrillation3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus1ClinicalTrials
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection1ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia2ClinicalTrials

Clinical Data

ClinicalTrials.gov DIGOXIN
The Cochrane Collaboration DIGOXIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
781 780.4296 2.22 7 203.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 6 3 14 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.5 - 1.29 1.29 0 55 0.16

Structural Alerts

There are 6 structural alerts for CHEMBL1751. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01A - CARDIAC GLYCOSIDES
C01AA - Digitalis glycosides
C01AA05 - digoxin

ChemSpider ChemSpider:LTMHDMANZUZIPE-PUGKRICDSA-N
DailyMed digoxin
PubChem SID: 11533002 SID: 144204576 SID: 144208876 SID: 144213367 SID: 17389540 SID: 26752810 SID: 49718191 SID: 50105460 SID: 56422204
Wikipedia Digoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1751



BindingDB 46355
Brenda 61332 9930 5369
ChEBI 4551
DrugBank DB00390
DrugCentral 882
eMolecules 4849372 502132
EPA CompTox Dashboard DTXSID5022934
FDA SRS 73K4184T59
Guide to Pharmacology 4725 4726
Human Metabolome Database HMDB0001917
IBM Patent System 2B207D0C231483782978EC212D80D0D8
KEGG Ligand C06956
LINCS LSM-2511
Mcule MCULE-8165628529
Metabolights MTBLC4551
MolPort MolPort-002-536-760
Nikkaji J4.082G
PDBe DGX
PubChem 2724385
PubChem: Drugs of the Future 125299298
PubChem: Thomson Pharma 16531631 14840467
SureChEMBL SCHEMBL20506
ZINC ZINC000242548690

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