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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1851805
CHEMBL1851805
Compound Name PROPACETAMOL
ChEMBL Synonyms 4-Acetamidophenyl 2-(Diethylamino)Acetate Hydrochloride | PROPACETAMOL
Max Phase 0
Trade Names
Molecular Formula C14H20N2O3

Additional synonyms for CHEMBL1851805 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CC(=O)Oc1ccc(NC(=O)C)cc1
Standard InChI InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13 ...
Download InChI
Standard InChI Key QTGAJCQTLIRCFL-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


CHEMBL1851805

Molecule Features

CHEMBL1851805 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
FeverD005334HP:0001945fever0ATC
PainD010146EFO:0003843pain0ATC

Clinical Data

ClinicalTrials.gov PROPACETAMOL
The Cochrane Collaboration PROPACETAMOL

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 CHEMBL1851805. 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
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.999
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.998
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.991
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.982
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.925
CHEMBL2392 DNA polymerase beta Homo sapiens 0.915
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.910
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.841
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.839
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.827
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.756
CHEMBL5514 Huntingtin Homo sapiens 0.753
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.583
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.576
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.561
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.437
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.379
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.258
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.996
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.992
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.982
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.948
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.937
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.905
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.762
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.753
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.744
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.649
CHEMBL2392 DNA polymerase beta Homo sapiens 0.649
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.638
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.607
CHEMBL5514 Huntingtin Homo sapiens 0.526
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.358
CHEMBL4143 Calpain 2 Sus scrofa 0.324
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.317
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.250
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
264.3 264.1474 1.89 6 58.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.08 1.54 .74 1 19 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL1851805. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BE - Anilides
N02BE05 - propacetamol

ChemSpider ChemSpider:QTGAJCQTLIRCFL-UHFFFAOYSA-N
PubChem SID: 170466215

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1851805



ACToR 66532-85-2
ChEBI 135089
ChemicalBook CB2759429
DrugBank DB09288
DrugCentral 2290
EPA CompTox Dashboard DTXSID3057800
FDA SRS 5CHW4JMR82
IBM Patent System 5498429843DBF52CC5C4ECB4A0F23352
Mcule MCULE-9315026878
Nikkaji J32.504J
PubChem 68865
PubChem: Thomson Pharma 14872448
SureChEMBL SCHEMBL26155
ZINC ZINC000055161176

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