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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107591
CHEMBL2107591
Compound Name FENETHYLLINE HYDROCHLORIDE
ChEMBL Synonyms FENETHYLLINE HYDROCHLORIDE | FENETHYLLINE
Max Phase 0
Trade Names
Molecular Formula C18H24ClN5O2

Additional synonyms for CHEMBL2107591 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(Cc1ccccc1)NCCn2cnc3N(C)C(=O)N(C)C(=O)c23
Standard InChI InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23- ...
Download InChI
Standard InChI Key MVXGSLGVWBVZCA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2107591

Molecule Features

CHEMBL2107591 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

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 CHEMBL2107591. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.999
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.324
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.291

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.999
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.988
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.870
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.639
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.402
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.310
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.302

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
341.4 341.1852 0.65 6 73.85 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.39 1.84 -.07 3 25 0.71

Structural Alerts

There are no structural alerts for CHEMBL2107591

Compound Cross References

ChemSpider ChemSpider:MVXGSLGVWBVZCA-UHFFFAOYSA-N
PubChem SID: 144206449

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107591



DrugBank DB01482
EPA CompTox Dashboard DTXSID3048869
PubChem 102710
SureChEMBL SCHEMBL121386

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