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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742463
CHEMBL1742463
Compound Name IDROPRANOLOL
ChEMBL Synonyms IDROPRANOLOL
Max Phase 0
Trade Names
Molecular Formula C16H23NO2

Additional synonyms for CHEMBL1742463 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1cccc2CCC=Cc12
Standard InChI InChI=1S/C16H23NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3 ...
Download InChI
Standard InChI Key JKLYFQUDQSQWRB-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742463

Molecule Features

CHEMBL1742463 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 IDROPRANOLOL
The Cochrane Collaboration IDROPRANOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742463. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
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 0.999
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.998
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.984
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.978
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.973
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.393
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.374
CHEMBL287 Sigma opioid receptor Homo sapiens 0.299



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL1795116 Protein arginine N-methyltransferase 5 Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.993
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.981
CHEMBL287 Sigma opioid receptor Homo sapiens 0.952
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.872
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.538
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.474

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.4 261.1729 2.38 6 41.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 9.08 3.06 1.27 1 19 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL1742463. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKLYFQUDQSQWRB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742463



ACToR 27581-02-8
Nikkaji J9.898A
PubChem 163314
PubChem: Thomson Pharma 15343368
SureChEMBL SCHEMBL1255318

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