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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1346
CHEMBL1346
Compound Name DARIFENACIN
ChEMBL Synonyms ENABLEX | DARIFENACIN HYDROBROMIDE | DARIFENACIN | Enablex | UK-88525-04 (HYDROBROMIDE) | UK-88525
Max Phase 4 (Approved)
Trade Names ENABLEX
Molecular Formula C28H30N2O2

Additional synonyms for CHEMBL1346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5
Standard InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6- ...
Download InChI
Standard InChI Key HXGBXQDTNZMWGS-RUZDIDTESA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1346

Molecule Features

CHEMBL1346 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M2 antagonist Muscarinic acetylcholine receptor M2 DailyMed PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
URINARY BLADDER, OVERACTIVED053201EFO:1000781OVERACTIVE BLADDER4ClinicalTrials

Clinical Data

ClinicalTrials.gov DARIFENACIN
The Cochrane Collaboration DARIFENACIN

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 CHEMBL1346. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL240 HERG Homo sapiens 0.996
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.995
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.993
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.969
CHEMBL313 Serotonin transporter Rattus norvegicus 0.957
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.802
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.733
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.540
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.498
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.495
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.380
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.378
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.241



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.997
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.997
CHEMBL313 Serotonin transporter Rattus norvegicus 0.996
CHEMBL240 HERG Homo sapiens 0.995
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.987
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.947
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.904
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.850
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.849
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.814
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.794
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.573
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.453
CHEMBL228 Serotonin transporter Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
426.6 426.2307 4.56 7 55.56 BASE


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
- 9.32 3.78 1.95 3 32 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL1346. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BD - Drugs for urinary frequency and incontinence
G04BD10 - darifenacin

ChemSpider ChemSpider:HXGBXQDTNZMWGS-RUZDIDTESA-N
DailyMed darifenacin hydrobromide
PubChem SID: 50113277
Wikipedia Darifenacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1346



ACToR 133099-04-4
BindingDB 50109647
ChEBI 391960
DrugBank DB00496
DrugCentral 784
EPA CompTox Dashboard DTXSID2048290
FDA SRS APG9819VLM
Guide to Pharmacology 319 321
Human Metabolome Database HMDB14639
IBM Patent System D6B7FF68CDBA6025A8FFD6B6786F0FD0
LINCS LSM-5995
Mcule MCULE-4616748439
Nikkaji J615.836F
PharmGKB PA164774901
PubChem 444031
PubChem: Thomson Pharma 14856314
SureChEMBL SCHEMBL56574
ZINC ZINC000001996117

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