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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 TENOFOVIR ALAFENAMIDE | GS-7340 | TENOFOVIR ALAFENAMIDE FUMARATE | GS-7340-03
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

Alternate Forms of Compound in ChEMBL


CHEMBL2107825

Molecule Features

CHEMBL2107825 compound icon
Drug Type:Natural Product 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
ACQUIRED IMMUNODEFICIENCY SYNDROMED000163EFO:0000765AIDS3
HEPATITIS B, CHRONICD019694EFO:0004197HEPATITIS B INFECTION1
HEPATITIS B, CHRONICD019694EFO:0004239CHRONIC HEPATITIS B INFECTION1
HIV INFECTIONSD015658EFO:0000180HIV-1 INFECTION4
HIV INFECTIONSD015658EFO:0000764HIV INFECTION1

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 0.994
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.990
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.989
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.930
CHEMBL3234 Tyrosine-protein kinase HCK Homo sapiens 0.503



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 0.997
CHEMBL2966 Adenosine deaminase Bos taurus 0.989
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 0.988
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.981
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.947
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.869
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.548
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.539
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.206

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
13.4 .7 2.77 2.77 3 33 0.29

Structural Alerts

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107825



ChEBI 90926
DrugBank DB09299
FDA SRS EL9943AG5J
IBM Patent System B031A96053508B197F526DDD6697C08C
MolPort MolPort-027-835-280
PubChem 9574768
PubChem: Thomson Pharma 152138479
SureChEMBL SCHEMBL3107149

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