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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104638
CHEMBL2104638
Compound Name AMBUCETAMIDE
ChEMBL Synonyms AMBUCETAMIDE
Max Phase 0
Trade Names
Molecular Formula C17H28N2O2

Additional synonyms for CHEMBL2104638 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)C(C(=O)N)c1ccc(OC)cc1
Standard InChI InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-1 ...
Download InChI
Standard InChI Key WUSAVCGXMSWMQM-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104638

Molecule Features

CHEMBL2104638 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 AMBUCETAMIDE
The Cochrane Collaboration AMBUCETAMIDE

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 CHEMBL2104638. 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
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.963
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.667
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.484
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.412
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 0.267
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 0.934
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.647
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.542

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
292.4 292.2151 3.53 10 55.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.82 3.96 3.91 1 21 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL2104638. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WUSAVCGXMSWMQM-UHFFFAOYSA-N
PubChem SID: 170466444

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104638



ACToR 519-88-0
ChEBI 135221
DrugCentral 148
EPA CompTox Dashboard DTXSID4057760
IBM Patent System 3A07189EB7D40CF1591B699B1C6F1693
Nikkaji J11.783H
PubChem 10616
PubChem: Thomson Pharma 15492721
SureChEMBL SCHEMBL26298

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