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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1556
CHEMBL1556
Compound Name INOSINE
ChEMBL Synonyms INOSINE | INO-1001
Max Phase 3
Trade Names
Molecular Formula C10H12N4O5

Additional synonyms for CHEMBL1556 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
Standard InChI InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14 ...
Download InChI
Standard InChI Key UGQMRVRMYYASKQ-KQYNXXCUSA-N

Sources

  • 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


CHEMBL1556

Molecule Features

CHEMBL1556 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
Multiple System AtrophyD019578EFO:1001050multiple system atrophy2ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis2ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials
Virus DiseasesD014777EFO:0000763viral disease3ATC
Jaundice, ObstructiveD041781EFO:1001068obstructive jaundice3ClinicalTrials
MelanomaD008545EFO:0000756melanoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov INOSINE
The Cochrane Collaboration INOSINE

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 CHEMBL1556. 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
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 1.000
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
268.2 268.0808 -2.27 2 133.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.91 1.58 -2.49 -2.51 2 19 0.48

Structural Alerts

There are no structural alerts for CHEMBL1556

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01X - OTHER OPHTHALMOLOGICALS
S01XA - Other ophthalmologicals
S01XA10 - inosine

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AX - Other antiinfectives and antiseptics
G01AX02 - inosine

D - DERMATOLOGICALS
D06 - ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
D06B - CHEMOTHERAPEUTICS FOR TOPICAL USE
D06BB - Antivirals
D06BB05 - inosine

ChemSpider ChemSpider:UGQMRVRMYYASKQ-KQYNXXCUSA-N
PubChem SID: 144205075 SID: 170465655 SID: 8139984
Wikipedia Inosine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1556



ACToR 12712-98-0
BindingDB 22104 50366815
Brenda 167
ChEBI 17596
DrugBank DB04335
DrugCentral 3301
eMolecules 29548306 522976
EPA CompTox Dashboard DTXSID2045993
FDA SRS 5A614L51CT
Guide to Pharmacology 4554
Human Metabolome Database HMDB0000195
IBM Patent System 81C8EE2EB35FB3ED74100D407CA1CB18
KEGG Ligand C00294
Mcule MCULE-3095132846
Metabolights MTBLC17596
MolPort MolPort-001-739-662 MolPort-004-959-754 MolPort-006-169-989
Nikkaji J1.388I
NMRShiftDB 30095882
PDBe NOS
PubChem 6021
PubChem: Thomson Pharma 15197267 16072360 14774889 14947343 14799194
Recon ins
Rhea 17596
Selleck inosine
SureChEMBL SCHEMBL18653532 SCHEMBL15804
ZINC ZINC000008855117

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