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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28318
CHEMBL28318
Compound Name PROPYPHENAZONE
ChEMBL Synonyms ISOPROPYLANTIPYRINE | PROPYPHENAZONE
Max Phase 0
Trade Names
Molecular Formula C14H18N2O

Additional synonyms for CHEMBL28318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2
Standard InChI InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5 ...
Download InChI
Standard InChI Key PXWLVJLKJGVOKE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL28318

Molecule Features

CHEMBL28318 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PROPYPHENAZONE
The Cochrane Collaboration PROPYPHENAZONE

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 CHEMBL28318. 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
CHEMBL5582 Hormone-sensitive lipase Rattus norvegicus 0.273
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.227
CHEMBL3247 HMG-CoA reductase Rattus norvegicus 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
230.3 230.1419 2.61 2 26.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.46 1.72 1.72 2 17 0.78

Structural Alerts

There are no structural alerts for CHEMBL28318

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BB - Pyrazolones
N02BB74 - propyphenazone, combinations with psycholeptics

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BB - Pyrazolones
N02BB04 - propyphenazone

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BB - Pyrazolones
N02BB54 - propyphenazone, combinations excl. psycholeptics

ChemSpider ChemSpider:PXWLVJLKJGVOKE-UHFFFAOYSA-N
PubChem SID: 144205786 SID: 170465821 SID: 26758034
Wikipedia Propyphenazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28318



ACToR 12542-35-7 479-92-5
ChEBI 135538
ChemicalBook CB5193729
DrugCentral 2309
eMolecules 902363
EPA CompTox Dashboard DTXSID6023529
FDA SRS OED8FV75PY
IBM Patent System 967AE5685EBFBF820846E3ABF0A7D68F
Mcule MCULE-8150765163
MolPort MolPort-001-796-335
Nikkaji J825G
NMRShiftDB 20208648
PubChem 3778
PubChem: Thomson Pharma 14773798
SureChEMBL SCHEMBL23393
ZINC ZINC000000049151

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