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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742448
CHEMBL1742448
Compound Name ADIMOLOL
ChEMBL Synonyms ADIMOLOL
Max Phase 0
Trade Names
Molecular Formula C25H29N3O3

Additional synonyms for CHEMBL1742448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CCN1C(=O)Nc2ccccc12)NCC(O)COc3cccc4ccccc34
Standard InChI InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-2 ...
Download InChI
Standard InChI Key YWRIUGFSIQMHJK-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742448

Molecule Features

CHEMBL1742448 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 ADIMOLOL
The Cochrane Collaboration ADIMOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742448. 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
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.720
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.999
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.939
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.921
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.883
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.716
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
419.5 419.2209 3.68 9 79.28 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.3 9.72 4.28 2.24 4 31 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL1742448. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YWRIUGFSIQMHJK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742448



IBM Patent System CEA6CDED3E9028C90371C097FB3000BB
Nikkaji J32.856A
PubChem 71227
PubChem: Thomson Pharma 15254811
SureChEMBL SCHEMBL1254721

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