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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107825
CHEMBL2107825
Compound Name TENOFOVIR ALAFENAMIDE
ChEMBL Synonyms GS-7340-03 | TENOFOVIR ALAFENAMIDE | GS-7340 | TENOFOVIR ALAFENAMIDE FUMARATE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C21H29N6O5P

Additional synonyms for CHEMBL2107825 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)Oc3 ...
Download SMILES
Standard InChI InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8- ...
Download InChI
Standard InChI Key LDEKQSIMHVQZJK-CAQYMETFSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2107825

Molecule Features

CHEMBL2107825 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Human immunodeficiency virus type 1 reverse transcriptase inhibitor Human immunodeficiency virus type 1 reverse transcriptase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HEPATITIS B, CHRONICD019694EFO:0004239CHRONIC HEPATITIS B INFECTION2ClinicalTrials
HIV INFECTIONSD015658EFO:0000180HIV-1 INFECTION4DailyMed
HEPATITIS B, CHRONICD019694EFO:0004197HEPATITIS B INFECTION2ClinicalTrials
ACQUIRED IMMUNODEFICIENCY SYNDROMED000163EFO:0000765AIDS3ClinicalTrials
HIV INFECTIONSD015658EFO:0000764HIV INFECTION1ClinicalTrials

Clinical Data

ClinicalTrials.gov TENOFOVIR ALAFENAMIDE
The Cochrane Collaboration TENOFOVIR ALAFENAMIDE

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 CHEMBL2107825. 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
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.995
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.992
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.991
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.939
CHEMBL3234 Tyrosine-protein kinase HCK Homo sapiens 0.543



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.998
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 0.989
CHEMBL2966 Adenosine deaminase Bos taurus 0.985
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.983
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.953
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.882
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.649
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.560
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.519
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.371

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
476.5 476.1937 1.53 12 153.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 11 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.21 3.16 3.16 3 33 0.29

Structural Alerts

There are 5 structural alerts for CHEMBL2107825. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AF - Nucleoside and nucleotide reverse transcriptase inhibitors
J05AF13 - tenofovir alafenamide

ChemSpider ChemSpider:LDEKQSIMHVQZJK-CAQYMETFSA-N
DailyMed tenofovir alafenamide fumarate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107825



ChEBI 90926
DrugBank DB09299
DrugCentral 4944
FDA SRS J4414G3BUK
IBM Patent System B031A96053508B197F526DDD6697C08C
MolPort MolPort-027-835-280
PubChem 9574768
PubChem: Thomson Pharma 152138479
SureChEMBL SCHEMBL3107149
ZINC ZINC000100055899

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