ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104314
CHEMBL2104314
Compound Name ICARIDIN
ChEMBL Synonyms ICARIDIN
Max Phase 0
Trade Names
Molecular Formula C12H23NO3

Additional synonyms for CHEMBL2104314 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)OC(=O)N1CCCCC1CCO
Standard InChI InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-1 ...
Download InChI
Standard InChI Key QLHULAHOXSSASE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104314

Molecule Features

CHEMBL2104314 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 ICARIDIN
The Cochrane Collaboration ICARIDIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104314. 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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.482

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2052031 Peptidyl-prolyl cis-trans isomerase FKBP5 Homo sapiens 0.995
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.615
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.495
CHEMBL2010635 Peptide deformylase Staphylococcus aureus 0.291

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
229.3 229.1678 2.16 4 49.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.82 1.82 0 16 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL2104314. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QLHULAHOXSSASE-UHFFFAOYSA-N
PubChem SID: 144211458

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104314



ACToR 119515-38-7
ChemicalBook CB2136802
DrugBank DB14074
eMolecules 10481900
EPA CompTox Dashboard DTXSID0034227
IBM Patent System B55CDF3721A6DB08D2C8061DE84D3A22
MolPort MolPort-003-849-931
Nikkaji J806.232C
PubChem 125098
PubChem: Thomson Pharma 15172356
SureChEMBL SCHEMBL135432

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