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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742457
CHEMBL1742457
Compound Name TILISOLOL
ChEMBL Synonyms TILISOLOL
Max Phase 0
Trade Names
Molecular Formula C17H24N2O3

Additional synonyms for CHEMBL1742457 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C=C(OCC(O)CNC(C)(C)C)c2ccccc2C1=O
Standard InChI InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16 ...
Download InChI
Standard InChI Key TWVUMMQUXMYOOH-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742457

Molecule Features

CHEMBL1742457 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 TILISOLOL
The Cochrane Collaboration TILISOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742457. 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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.855
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.837
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.629



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.997
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.996
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.995
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.914
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.555
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.349
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.310
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.4 304.1787 1.67 5 63.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.95 9.56 2.18 .06 2 22 0.88

Structural Alerts

There are 2 structural alerts for CHEMBL1742457. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWVUMMQUXMYOOH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742457



ACToR 85136-71-6
ChEBI 135291
DrugCentral 2665
EPA CompTox Dashboard DTXSID0043846
IBM Patent System 01FB4EBB0C927EDB55A312F07182610D
Nikkaji J372.135C
PubChem 5474
PubChem: Thomson Pharma 14825430
SureChEMBL SCHEMBL49651

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