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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742435
CHEMBL1742435
Compound Name AFUROLOL
ChEMBL Synonyms AFUROLOL
Max Phase 0
Trade Names
Molecular Formula C15H21NO4

Additional synonyms for CHEMBL1742435 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1cccc2COC(=O)c12
Standard InChI InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-2 ...
Download InChI
Standard InChI Key NFXPPCYKSAAUMQ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742435

Molecule Features

CHEMBL1742435 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 AFUROLOL
The Cochrane Collaboration AFUROLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742435. 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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.981
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.935
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.735
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.303



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.932
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.816
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.687
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.685
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.559

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.3 279.1471 1.48 5 67.79 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
13.83 9.51 .59 -1.49 1 20 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL1742435. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NFXPPCYKSAAUMQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742435



ACToR 65776-67-2
IBM Patent System BEFA40CF3BD5694C5FF6BE77DF2D2A5B
Nikkaji J20.226F
PubChem 176877
PubChem: Thomson Pharma 15467278
SureChEMBL SCHEMBL439129

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