ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418192
CHEMBL418192
Compound Name TOLAMOLOL
ChEMBL Synonyms TOLAMOLOL
Max Phase 0
Trade Names
Molecular Formula C19H24N2O4

Additional synonyms for CHEMBL418192 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1OCC(O)CNCCOc2ccc(cc2)C(=O)N
Standard InChI InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10 ...
Download InChI
Standard InChI Key SKQDKFOTIPJUSV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL418192

Molecule Features

CHEMBL418192 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 TOLAMOLOL
The Cochrane Collaboration TOLAMOLOL

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 CHEMBL418192. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.988
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.985
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.963
CHEMBL228 Serotonin transporter Homo sapiens 0.952
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.899
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.859
CHEMBL313 Serotonin transporter Rattus norvegicus 0.244



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
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.978
CHEMBL228 Serotonin transporter Homo sapiens 0.964
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.903
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.832
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.633

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
344.4 344.1736 1.5 10 93.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.84 8.09 2.03 1.18 2 25 0.57

Structural Alerts

There are 2 structural alerts for CHEMBL418192. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SKQDKFOTIPJUSV-UHFFFAOYSA-N
PubChem SID: 144205452 SID: 29216243

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418192



ACToR 38103-61-6
eMolecules 653653
EPA CompTox Dashboard DTXSID4046230
IBM Patent System DD20983116E67769413A7E69A2FFF8D6
Mcule MCULE-1826781965
Nikkaji J19.673H
PubChem 37910
PubChem: Drugs of the Future 22395416
PubChem: Thomson Pharma 14802572
SureChEMBL SCHEMBL611643

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