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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL152371
CHEMBL152371
Compound Name PAFENOLOL
ChEMBL Synonyms PAFENOLOL
Max Phase 0
Trade Names
Molecular Formula C18H31N3O3

Additional synonyms for CHEMBL152371 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
Standard InChI InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8- ...
Download InChI
Standard InChI Key PKWZWSXSCKVUJB-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL152371

Molecule Features

CHEMBL152371 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PAFENOLOL
The Cochrane Collaboration PAFENOLOL

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 CHEMBL152371. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.997
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.995
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.989
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.985
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.688
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.518
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.374
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.310



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.999
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.997
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.996
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.995
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.985
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.821
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.786
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.444
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.415
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.336
CHEMBL3898 Bone morphogenetic protein 1 Homo sapiens 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
337.5 337.2365 1.67 10 82.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 9.44 1.66 -.44 1 24 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL152371. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PKWZWSXSCKVUJB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL152371



ACToR 75949-61-0
BindingDB 50121973
IBM Patent System E385132BB2BC22063776E27EFAD11827
PubChem 71144
PubChem: Thomson Pharma 14924692
SureChEMBL SCHEMBL1055902

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