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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL105318
CHEMBL105318
Compound Name ALOVUDINE
ChEMBL Synonyms CL 184,824 | ALOVUDINE
Max Phase 2
Trade Names
Molecular Formula C10H13FN2O4

Additional synonyms for CHEMBL105318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
Standard InChI InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4- ...
Download InChI
Standard InChI Key UXCAQJAQSWSNPQ-XLPZGREQSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL105318

Molecule Features

CHEMBL105318 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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 INFECTION2ClinicalTrials

Clinical Data

ClinicalTrials.gov ALOVUDINE
The Cochrane Collaboration ALOVUDINE

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 CHEMBL105318. 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
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.998
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.998
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.993
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.736
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.644
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.530



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 1.000
CHEMBL4580 Thymidine kinase, mitochondrial Homo sapiens 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL3106 Thymidine phosphorylase Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.998
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.997
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.997
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.986
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.953
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.821
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.701
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.618
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.484
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.463

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.2 244.0859 -0.3 2 78.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.55 - -.2 -.2 0 17 0.7

Structural Alerts

There are no structural alerts for CHEMBL105318

Compound Cross References

ChemSpider ChemSpider:UXCAQJAQSWSNPQ-XLPZGREQSA-N
PubChem SID: 144205929 SID: 170466324
Wikipedia Alovudine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL105318



ACToR 25515-31-5 25526-93-6
BindingDB 50132287
Brenda 172814 89111 145300 42348
eMolecules 500852
EPA CompTox Dashboard DTXSID4046579
FDA SRS PG53R0DWDQ
IBM Patent System 8A92EFAAABB0188A92F8517165C141FD
MolPort MolPort-003-930-900
Nikkaji J263.916E
PubChem 33039
PubChem: Drugs of the Future 12014132
PubChem: Thomson Pharma 14774145 15221019
SureChEMBL SCHEMBL133722
ZINC ZINC000001725270

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