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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1460
CHEMBL1460
Compound Name DIDANOSINE
ChEMBL Synonyms BMY-40900 | DIDANOSINE | DIDEOXYINOSINE (DDI) | VIDEX EC | DDI | VIDEX
Max Phase 4 (Approved)
Trade Names DIDANOSINE | VIDEX EC | VIDEX
Molecular Formula C10H12N4O3

Additional synonyms for CHEMBL1460 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23
Standard InChI InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-1 ...
Download InChI
Standard InChI Key BXZVVICBKDXVGW-NKWVEPMBSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1460

Molecule Features

CHEMBL1460 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N 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
AIDS-Related ComplexD000386EFO:0007137AIDS related complex3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov DIDANOSINE
The Cochrane Collaboration DIDANOSINE

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 CHEMBL1460. 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
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.990
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.983
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.967
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.871
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.856
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.850
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.787
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.697
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.437



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 0.998
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.994
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 0.982
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.959
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 0.953
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.950
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.948
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.943
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.921
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.761
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 0.693
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.690
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.640
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.476
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.323
CHEMBL5648 Purine nucleoside phosphorylase Plasmodium falciparum 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
236.2 236.0909 -0.21 2 93.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.91 1.58 -1.43 -1.44 2 17 0.75

Structural Alerts

There are no structural alerts for CHEMBL1460

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
J05AF02 - didanosine

ChemSpider ChemSpider:BXZVVICBKDXVGW-NKWVEPMBSA-N
DailyMed didanosine
PubChem SID: 144205285 SID: 144209531 SID: 144210892 SID: 170464863 SID: 17389541 SID: 26719672 SID: 26754510 SID: 26757698 SID: 29215491 SID: 49718183
Wikipedia Didanosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1460



ACToR 69655-05-6
BindingDB 50404252
Brenda 51621 14441 148764 1813 124179
ChEBI 490877
ChemicalBook CB0680765
DrugBank DB00900
DrugCentral 869
eMolecules 1986517 30075948 901757 2724662
EPA CompTox Dashboard DTXSID6022927
FDA SRS K3GDH6OH08
Guide to Pharmacology 4833
Human Metabolome Database HMDB0015037
IBM Patent System 40DF0606808E1A19ABC8C69383FF2F86
KEGG Ligand C06953
LINCS LSM-6017
Mcule MCULE-2844514954
MolPort MolPort-003-846-628 MolPort-006-167-656 MolPort-002-507-371
NIH Clinical Collection SAM001246673
Nikkaji J261.930J
PDBe 2DI
PharmGKB PA449301
PubChem 50599
PubChem: Drugs of the Future 12014245
PubChem: Thomson Pharma 15196316 15121788 14847321 15121787
Selleck Didanosine(Videx)
SureChEMBL SCHEMBL3363
ZINC ZINC000013597823

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