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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469912
CHEMBL469912
Compound Name PUROMYCIN
ChEMBL Synonyms CL 16,536 | GNF-Pf-2016 | P-638 | 3123L | PUROMYCIN | PUROMYCIN HYDROCHLORIDE | CL 13,900
Max Phase 0
Trade Names
Molecular Formula C22H29N7O5

Additional synonyms for CHEMBL469912 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n3cn ...
Download SMILES
Standard InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17 ...
Download InChI
Standard InChI Key RXWNCPJZOCPEPQ-NVWDDTSBSA-N

Sources

  • DrugMatrix
  • GSK Malaria Screening
  • Novartis Malaria Screening
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • St Jude Leishmania Screening
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL469912

Molecule Features

CHEMBL469912 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

Clinical Data

ClinicalTrials.gov PUROMYCIN
The Cochrane Collaboration PUROMYCIN

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 CHEMBL469912. 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
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.998
CHEMBL2966 Adenosine deaminase Bos taurus 0.996
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.955
CHEMBL3589 Adenosine kinase Homo sapiens 0.896
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 0.875



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL5524 Protein-arginine N-methyltransferase 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL3589 Adenosine kinase Homo sapiens 0.997
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.990
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.988
CHEMBL2870 Methionyl-tRNA synthetase Homo sapiens 0.971
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.932

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
471.5 471.223 -0.79 8 160.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 1 12 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13 7.44 1.3 .97 3 34 0.33

Structural Alerts

There are no structural alerts for CHEMBL469912

Compound Cross References

ChemSpider ChemSpider:RXWNCPJZOCPEPQ-NVWDDTSBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469912



ACToR 53-79-2
Brenda 657 154434 153444
ChEBI 17939
DrugBank DB08437
EPA CompTox Dashboard DTXSID8036788
FDA SRS 4A6ZS6Q2CL
IBM Patent System F4B8709220C56375A5D397589B98637E
KEGG Ligand C01610
LINCS LSM-2788
MolPort MolPort-046-418-597
Nikkaji J2.310H
PDBe PUY
PubChem 439530
PubChem: Thomson Pharma 14883022
SureChEMBL SCHEMBL4570
ZINC ZINC000053147179

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