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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1442660
CHEMBL1442660
Compound Name BUTINOLINE
ChEMBL Synonyms BUTINOLINE
Max Phase 0
Trade Names
Molecular Formula C20H21NO

Additional synonyms for CHEMBL1442660 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C#CCN1CCCC1)(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19 ...
Download InChI
Standard InChI Key LWPXJPFOEPMIRG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1442660

Molecule Features

CHEMBL1442660 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BUTINOLINE
The Cochrane Collaboration BUTINOLINE

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 CHEMBL1442660. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.850
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.365



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.806
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.349

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.4 291.1623 3.02 3 23.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.39 8.38 3.09 2.09 2 22 0.88

Structural Alerts

There are 2 structural alerts for CHEMBL1442660. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LWPXJPFOEPMIRG-UHFFFAOYSA-N
PubChem SID: 144205533 SID: 170466198 SID: 29216371 SID: 50086438

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1442660



ACToR 968-63-8 968-61-6
ChEBI 135213
DrugCentral 448
eMolecules 2171517
EPA CompTox Dashboard DTXSID3046295
FDA SRS G216926E9T
IBM Patent System 65AD53AF6D4C48587C7E41D0F37ADE64
Mcule MCULE-8285855406
MolPort MolPort-002-220-113
Nikkaji J7.200A
PubChem 68943
PubChem: Thomson Pharma 14998112
SureChEMBL SCHEMBL152033
ZINC ZINC000004215160

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