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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1382
CHEMBL1382
Compound Name TOLTERODINE
ChEMBL Synonyms KABI-2234 | KABI 2234 | DETROL | TOLTERODINE | PNU-200583E | TOLTERODINE TARTRATE
Max Phase 4 (Approved)
Trade Names DETROL
Molecular Formula C22H31NO

Additional synonyms for CHEMBL1382 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C
Standard InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-1 ...
Download InChI
Standard InChI Key OOGJQPCLVADCPB-HXUWFJFHSA-N

Sources

  • 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


CHEMBL1382

Molecule Features

CHEMBL1382 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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
PELVIC ORGAN PROLAPSED056887EFO:0004710PELVIC ORGAN PROLAPSE3ClinicalTrials
URINARY INCONTINENCED014549HP:0000020URINARY INCONTINENCE1ClinicalTrials
KIDNEY CALCULID007669EFO:0003845KIDNEY STONE2ClinicalTrials
PAIND010146EFO:0003843PAIN3ClinicalTrials
URINARY BLADDER, OVERACTIVED053201EFO:1000781OVERACTIVE BLADDER4ClinicalTrials
ClinicalTrials
NEURALGIAD009437EFO:0005762NEUROPATHIC PAIN1ClinicalTrials

Clinical Data

ClinicalTrials.gov TOLTERODINE
The Cochrane Collaboration TOLTERODINE

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 CHEMBL1382. 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
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.984
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.917
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.740
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.609
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.347

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.983
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.951
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.473

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.5 325.2406 5.66 7 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.13 10.68 5.23 2.38 2 24 0.71

Structural Alerts

There are no structural alerts for CHEMBL1382

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BD - Drugs for urinary frequency and incontinence
G04BD07 - tolterodine

ChemSpider ChemSpider:OOGJQPCLVADCPB-HXUWFJFHSA-N
DailyMed tolterodine tartrate
PubChem SID: 144205290 SID: 170465337 SID: 29215497 SID: 49666284
Wikipedia Tolterodine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1382



ACToR 124937-51-5
BindingDB 50165008
ChEBI 9622
DrugBank DB01036
DrugCentral 2705
eMolecules 902595 29542663
EPA CompTox Dashboard DTXSID3023687
FDA SRS WHE7A56U7K
Guide to Pharmacology 360
Human Metabolome Database HMDB15170
IBM Patent System 28D291643D8B9455C612E3ABFEEFC9C8
LINCS LSM-5645
MolPort MolPort-002-885-868
Nikkaji J561.859B
PharmGKB PA164746757
PubChem 443879
PubChem: Thomson Pharma 14777260 14801661
SureChEMBL SCHEMBL3064
ZINC ZINC000000968336

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