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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL431733
CHEMBL431733
Compound Name NAMODENOSON
ChEMBL Synonyms Chloro-IB-MECA | CI-IB-MECA | NAMODENOSON | CF-102 | CF102
Max Phase 2
Trade Names
Molecular Formula C18H18ClIN6O4

Additional synonyms for CHEMBL431733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)n ...
Download SMILES
Standard InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)2 ...
Download InChI
Standard InChI Key IPSYPUKKXMNCNQ-PFHKOEEOSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL431733

Molecule Features

CHEMBL431733 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine A3 receptor agonist Adenosine A3 receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Non-alcoholic Fatty Liver DiseaseD065626EFO:0003095non-alcoholic fatty liver disease2ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection1ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov NAMODENOSON
The Cochrane Collaboration NAMODENOSON

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 CHEMBL431733. 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
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL1075269 Adenosine A3 receptor Mus musculus 1.000
CHEMBL3712907 Transmembrane domain-containing protein TMIGD3 Homo sapiens 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.998
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.987
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.979
CHEMBL255 Adenosine A2b receptor Homo sapiens 0.836
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.647
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.645
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.346



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL3712907 Transmembrane domain-containing protein TMIGD3 Homo sapiens 1.000
CHEMBL1075269 Adenosine A3 receptor Mus musculus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.986
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.983

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
544.7 544.0123 1.06 5 134.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 1 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.68 .11 3.87 3.87 3 30 0.28

Structural Alerts

There are 6 structural alerts for CHEMBL431733. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IPSYPUKKXMNCNQ-PFHKOEEOSA-N
PubChem SID: 26752072 SID: 56463287

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL431733



ACToR 163042-96-4
BindingDB 21221
DrugBank DB12885
eMolecules 535938
EPA CompTox Dashboard DTXSID80167504
FDA SRS Z07JR07J6C
Guide to Pharmacology 457
MolPort MolPort-003-940-691
Nikkaji J626.443C
PubChem 3035850
PubChem: Drugs of the Future 12015329
PubChem: Thomson Pharma 14861420 14910443
SureChEMBL SCHEMBL1170028
ZINC ZINC000003995845

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