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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL61
CHEMBL61
Compound Name PODOFILOX
ChEMBL Synonyms WARTICON | CONDYLINE | Podophyllotoxin | CONDYLOX | PODOFILOX
Max Phase 4 (Approved)
Trade Names CONDYLINE | CONDYLOX | PODOFILOX | WARTICON
Molecular Formula C22H22O8

Additional synonyms for CHEMBL61 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OC ...
Download SMILES
Standard InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6 ...
Download InChI
Standard InChI Key YJGVMLPVUAXIQN-XVVDYKMHSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL61

Molecule Features

CHEMBL61 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Virus DiseasesD014777EFO:0000763viral disease4ATC

Clinical Data

ClinicalTrials.gov PODOFILOX
The Cochrane Collaboration PODOFILOX

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 CHEMBL61. 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
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 1.000
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 1.000
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.984
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.982
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.623
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.618
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.460
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.407
CHEMBL5514 Huntingtin Homo sapiens 0.325
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.284
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.239
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.230
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 1.000
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.995
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.952
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.921
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 0.874
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.794
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.622
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.560
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.414
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.323
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.302
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.285
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.264
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.218
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
414.4 414.1315 2.41 4 92.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.26 - 2.35 2.35 2 30 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL61. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D06 - ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
D06B - CHEMOTHERAPEUTICS FOR TOPICAL USE
D06BB - Antivirals
D06BB04 - podophyllotoxin

ChemSpider ChemSpider:YJGVMLPVUAXIQN-XVVDYKMHSA-N
DailyMed podofilox
PubChem SID: 144204425 SID: 144210120 SID: 170464788 SID: 26751475 SID: 26751476 SID: 29215001 SID: 50103982 SID: 50103983 SID: 56422495 SID: 56463668 SID: 855658 SID: 86163
Wikipedia Podophyllotoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL61



ACToR 518-28-5
BindingDB 50035218
Brenda 56534
ChEBI 50305
ChemicalBook CB1147810
DrugBank DB01179
DrugCentral 3481
eMolecules 29541903 531049
EPA CompTox Dashboard DTXSID3045645
FDA SRS L36H50F353
Human Metabolome Database HMDB0015310
IBM Patent System 6C7C0047C890B11F938D40BB41A419F0
KEGG Ligand C10874
LINCS LSM-3055
Mcule MCULE-9617461427
Metabolights MTBLC50305
MolPort MolPort-002-493-753
NIH Clinical Collection SAM002548978
Nikkaji J6.582J
PDBe POD
PharmGKB PA450993
PubChem 10607
PubChem: Drugs of the Future 12012576
PubChem: Thomson Pharma 14806584 14904431
SureChEMBL SCHEMBL42243
ZINC ZINC000003861806

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