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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL484
CHEMBL484
Compound Name ADEFOVIR
ChEMBL Synonyms GS-0393 | Adefovir
Max Phase 3
Trade Names
Molecular Formula C8H12N5O4P

Additional synonyms for CHEMBL484 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1ncn2CCOCP(=O)(O)O
Standard InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18 ...
Download InChI
Standard InChI Key SUPKOOSCJHTBAH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL484

Molecule Features

CHEMBL484 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection3ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004239chronic hepatitis B infection3ClinicalTrials

Clinical Data

ClinicalTrials.gov ADEFOVIR
The Cochrane Collaboration ADEFOVIR

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 CHEMBL484. 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
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL1075323 Endoplasmin Homo sapiens 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.999
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.999
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.998
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.995
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.991
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.952
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.947
CHEMBL1910 Adenosine deaminase Homo sapiens 0.830
CHEMBL3712907 Transmembrane domain-containing protein TMIGD3 Homo sapiens 0.668
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 0.486
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.378
CHEMBL3234 Tyrosine-protein kinase HCK Homo sapiens 0.298
CHEMBL2864 6-O-methylguanine-DNA methyltransferase Homo sapiens 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 1.000
CHEMBL1075323 Endoplasmin Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.999
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.999
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 0.998
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.996
CHEMBL2634 Tyrosine-protein kinase CSK Homo sapiens 0.971
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.970
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.962
CHEMBL3712907 Transmembrane domain-containing protein TMIGD3 Homo sapiens 0.904
CHEMBL1910 Adenosine deaminase Homo sapiens 0.886
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.857
CHEMBL4391 Fructose-1,6-bisphosphatase Rattus norvegicus 0.751

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
273.2 273.0627 -0.44 5 136.38 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.63 4.19 -.49 -4.4 2 18 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL484. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUPKOOSCJHTBAH-UHFFFAOYSA-N
PubChem SID: 144205435 SID: 29216223
Wikipedia Adefovir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL484



ACToR 106941-25-7
BindingDB 50001103
Brenda 154361 105316 105315 6784 153378
ChEBI 2469
ChemicalBook CB2698137
DrugBank DB13868
eMolecules 901335
EPA CompTox Dashboard DTXSID6046214
FDA SRS 6GQP90I798
IBM Patent System 935FCDB2885B29F52113EC7E7AA0996C
KEGG Ligand C11277
Metabolights MTBLC2469 MTBLC134512
Nikkaji J291.907I
PDBe 5HG
PubChem 60172
PubChem: Thomson Pharma 14824193
SureChEMBL SCHEMBL49373
ZINC ZINC000021297308

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