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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113278
CHEMBL113278
Compound Name MEDROXALOL
ChEMBL Synonyms MEDROXALOL | Medroxalol | MEDROXALOL HYDROCHLORIDE | RMI 81,968 A | RMI 81,968
Max Phase 0
Trade Names
Molecular Formula C20H24N2O5

Additional synonyms for CHEMBL113278 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCc1ccc2OCOc2c1)NCC(O)c3ccc(O)c(c3)C(=O)N
Standard InChI InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18) ...
Download InChI
Standard InChI Key MPQWSYJGFLADEW-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL113278

Molecule Features

CHEMBL113278 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 MEDROXALOL
The Cochrane Collaboration MEDROXALOL

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 CHEMBL113278. 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
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.929
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.692
CHEMBL4481 Nitric oxide synthase, inducible Homo sapiens 0.500
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.421
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.315
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.232
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.817
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.798
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.572
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.469

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
372.4 372.1685 1.86 8 114.04 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.21 9.19 2.57 .76 2 27 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL113278. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MPQWSYJGFLADEW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113278



ACToR 70161-10-3 56290-94-9
ChEBI 135571
DrugCentral 1658
IBM Patent System EE17F1D5A48C1F914BF60C3192CC10C1
Nikkaji J12.613F
PubChem 41835
PubChem: Drugs of the Future 22395668
PubChem: Thomson Pharma 14804126
SureChEMBL SCHEMBL120537

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