ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

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

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
KIDNEY CALCULID007669EFO:0003845KIDNEY STONE2
NEURALGIAD009437EFO:0005762NEUROPATHIC PAIN1
PAIND010146EFO:0003843PAIN3
POLYURIAD011141HP:0000103POLYURIA4
URINARY INCONTINENCED014549HP:0000020URINARY INCONTINENCE4

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 0.987
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.935
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.661
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.400
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.223

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.987
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.957
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.513
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.229

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
PubChem 443879
PubChem: Thomson Pharma 14777260 14801661
SureChEMBL SCHEMBL3064

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