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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2355417
CHEMBL2355417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H38BrN

Additional synonyms for CHEMBL2355417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
Standard InChI InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20 ...
Download InChI
Standard InChI Key KHSLHYAUZSPBIU-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2355417

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 CHEMBL2355417. 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
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.996
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.992
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.988
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.987
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.962
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.960
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.912
CHEMBL287 Sigma opioid receptor Homo sapiens 0.894
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.851
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.711
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.510
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.504
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.483
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.474
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.472
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.422
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.392
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.339
CHEMBL5763 Cholinesterase Equus caballus 0.301
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.297



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL4781 Muscarinic acetylcholine receptor M2 Sus scrofa 0.993
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.990
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.977
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.974
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.971
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.947
CHEMBL2024 Follicle stimulating hormone receptor Homo sapiens 0.945
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.936
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.928
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.892
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.852
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.767
CHEMBL287 Sigma opioid receptor Homo sapiens 0.754
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.727
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.718
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.713
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.660
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.599
CHEMBL4958 Dynamin-1 Homo sapiens 0.485

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.5 304.3004 5.53 13 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.46 1.46 1 22 0.33

Structural Alerts

There are 13 structural alerts for CHEMBL2355417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KHSLHYAUZSPBIU-UHFFFAOYSA-M
PubChem SID: 144206642 SID: 170466126

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2355417



ACToR 7281-04-1
eMolecules 480104
EPA CompTox Dashboard DTXSID4048698
FDA SRS IRY12B2TQ6
MolPort MolPort-003-926-290
PubChem 23705
PubChem: Thomson Pharma 14756118
SureChEMBL SCHEMBL119589

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