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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1190199
CHEMBL1190199
Compound Name ASIMADOLINE
ChEMBL Synonyms ASIMADOLINE | EMD-61753
Max Phase 3
Trade Names
Molecular Formula C27H30N2O2

Additional synonyms for CHEMBL1190199 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-2 ...
Download InChI
Standard InChI Key JHLHNYVMZCADTC-LOSJGSFVSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1190199

Molecule Features

CHEMBL1190199 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
IRRITABLE BOWEL SYNDROMED043183EFO:0000555IRRITABLE BOWEL SYNDROME3ClinicalTrials

Clinical Data

ClinicalTrials.gov ASIMADOLINE
The Cochrane Collaboration ASIMADOLINE

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 CHEMBL1190199. 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
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL236 Delta opioid receptor Homo sapiens 0.878
CHEMBL233 Mu opioid receptor Homo sapiens 0.466
CHEMBL3764 Urotensin II receptor Homo sapiens 0.371



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 0.998
CHEMBL233 Mu opioid receptor Homo sapiens 0.998
CHEMBL3764 Urotensin II receptor Homo sapiens 0.821
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.642
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.200

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
414.5 414.2307 3.89 7 43.78 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
- 7.72 2.99 2.46 3 31 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1190199. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JHLHNYVMZCADTC-LOSJGSFVSA-N
Wikipedia Asimadoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1190199



ACToR 153205-46-0
BindingDB 50366356
DrugBank DB05104
EPA CompTox Dashboard DTXSID60165285
FDA SRS D0VK52NV5M
Guide to Pharmacology 9279
IBM Patent System F632CCBF29971A3481EEE9B760D27A3D
Nikkaji J621.451G
PubChem 179340
PubChem: Thomson Pharma 14904474 14831298
SureChEMBL SCHEMBL155020
ZINC ZINC000003800054

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