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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1589978
CHEMBL1589978
Compound Name METHYLEPHEDRINE
ChEMBL Synonyms DL-METHYLEPHEDRINE HYDROCHLORIDE | L-METHYLEPHEDRINE HYDROCHLORIDE | DL-METHYLEPHEDRINE SACCHARINATE | METHYLEPHEDRINE
Max Phase 0
Trade Names
Molecular Formula C11H17NO

Additional synonyms for CHEMBL1589978 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC([C@H](O)c1ccccc1)N(C)C
Standard InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11, ...
Download InChI
Standard InChI Key FMCGSUUBYTWNDP-UMJHXOGRSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1589978

Molecule Features

CHEMBL1589978 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 METHYLEPHEDRINE
The Cochrane Collaboration METHYLEPHEDRINE

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 CHEMBL1589978. 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
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.937
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.820
CHEMBL222 Norepinephrine transporter Homo sapiens 0.690
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.332
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.313
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.254
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.971
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.936
CHEMBL222 Norepinephrine transporter Homo sapiens 0.739
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.474
CHEMBL4029 Interleukin-8 receptor A Homo sapiens 0.441
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.437
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.423
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.375
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.349
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.223
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.212
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
179.3 179.131 1.77 3 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.88 9.04 1.62 .08 1 13 0.76

Structural Alerts

There are no structural alerts for CHEMBL1589978

Compound Cross References

ChemSpider ChemSpider:FMCGSUUBYTWNDP-UMJHXOGRSA-N
PubChem SID: 26749799

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1589978



IBM Patent System D91B290B8B2AF436C328D0620B96BF4A
Nikkaji J263.718I
PubChem 9851505
SureChEMBL SCHEMBL338479

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