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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1367478
CHEMBL1367478
Compound Name LEVDOBUTAMINE
ChEMBL Synonyms LEVDOBUTAMINE | LEVDOBUTAMINE LACTOBIONATE
Max Phase 0
Trade Names
Molecular Formula C18H23NO3

Additional synonyms for CHEMBL1367478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
Standard InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15 ...
Download InChI
Standard InChI Key JRWZLRBJNMZMFE-ZDUSSCGKSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1367478

Molecule Features

CHEMBL1367478 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov LEVDOBUTAMINE
The Cochrane Collaboration LEVDOBUTAMINE

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 CHEMBL1367478. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.984
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.983
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.983
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.979
CHEMBL236 Delta opioid receptor Homo sapiens 0.953
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.948
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.947
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.914
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.912
CHEMBL233 Mu opioid receptor Homo sapiens 0.889
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.866
CHEMBL287 Sigma opioid receptor Homo sapiens 0.852
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.719
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.704
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.685



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.999
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.999
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.996
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.996
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.994
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.992
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.975
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.963
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.952
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.949
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.945
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.933

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.4 301.1678 2.96 7 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 10.37 2.53 -.02 2 22 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL1367478. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JRWZLRBJNMZMFE-ZDUSSCGKSA-N
PubChem SID: 11111044 SID: 11112771 SID: 11113543 SID: 124879837

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1367478



ChEBI 59805
DrugCentral 13
eMolecules 31708513
EPA CompTox Dashboard DTXSID90210671
FDA SRS 0PE6UXH3WG
Mcule MCULE-3362067907
MolPort MolPort-009-765-574
Nikkaji J239.297F
PubChem 688441
PubChem: Thomson Pharma 17488785
ZINC ZINC000000057278

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