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Compound Detail

CHEMBL1382

TOLTERODINE
💊 Approved Drug
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💊 Approved Drug
Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1382
Name TOLTERODINE
Phase Approved
Structure Type MOL
InChI Key OOGJQPCLVADCPB-HXUWFJFHSA-N
Therapeutic ✓ Yes

Known Names

Blerone xl Detrusitol Detrusitol xl Efflosomyl xl Inconex xl KABI 2234 KABI-2234 Mariosea xl Neditol xl Preblacon xl Santizor xl Tolterodina +1 more
18
Targets
29
Activities
3
Assay Types
16
PK Parameters
20
Publications
13
Known Names
8
Indications

Molecular Properties

325.5
MW (Da)
5.34
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.74
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1998
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Natural Product
USAN Year 1997

Extended Properties

Molecular Formula C22H31NO
MW 325.50
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Indications

Polyuria Urinary Incontinence Low Back Pain Pain Pelvic Organ Prolapse Urinary Bladder, Overactive Kidney Calculi Neuralgia

ATC Classification

G04BD07
tolterodine
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: UROLOGICALS

Activity Summary

Ki 16 meas. best 8.85
IC50 11 meas. best 8.2
Kd 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.85 8.85 1.4 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.85 8.85 1.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.66 8.66 2.2 1
Muscarinic acetylcholine receptor M5
CHEMBL277
 Ki 8.66 8.66 2.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.57 8.485 2.7 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.57 8.365 2.7 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.51 8.51 3.1 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 8.51 8.51 3.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.49 8.4525 3.2 4
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 8.44 8.295 3.6 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.2 8.2 6.3 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.9 7.3425 12.6 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 7.8 7.8 15.8 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 7.7 7.7 19.9 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2366456
 IC50 6.84 6.84 143.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.2 4.85 6309.6 2
A-type voltage-gated potassium channel KCND3
CHEMBL1964
 IC50 4.9 4.9 12589.2 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 4.6 4.6 25118.9 1
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)
CHEMBL2221347
 IC50 4.1 4.1 79432.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.4 mL.min-1.kg-1 Homo sapiens
CL 8.4 mL.min-1.kg-1 Homo sapiens
CL 8.4 mL.min-1.kg-1 Homo sapiens
CL 8.4 mL.min-1.kg-1 Homo sapiens
CL 163.0 mL.min-1.g-1 Homo sapiens
CL 1190.0 mL.min-1.kg-1 Homo sapiens
CL 1.0 mL.min-1.kg-1 Homo sapiens
CL 44.0 mL.min-1.kg-1 Homo sapiens
Fu 0.037 - -
Fu 0.012 - -
Fu 0.037 - Homo sapiens
Fu 0.037 - Homo sapiens
Fu 0.037 - Homo sapiens
Fu 0.037 - Homo sapiens
MRT 2.98 hr Homo sapiens
T1/2 2.4 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.4 nM 8.85 Displacement of [3H]NMS from muscarinic receptor M1 in Sprague-Dawley rat brain ... 29652494
Muscarinic acetylcholine receptor M1 Ki = 1.4 nM 8.85 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 18042383
Muscarinic acetylcholine receptor M5 Ki = 2.2 nM 8.66 Displacement of [3H]NMS from muscarinic receptor M5 in Sprague-Dawley rat brain ... 29652494
Muscarinic acetylcholine receptor M5 Ki = 2.2 nM 8.66 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M5 recepto... 18042383
Muscarinic acetylcholine receptor M2 Ki = 2.7 nM 8.57 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 18042383
Muscarinic acetylcholine receptor M2 Ki = 2.7 nM 8.57 Displacement of [3H]NMS from muscarinic receptor M2 in Sprague-Dawley rat brain ... 29652494
Muscarinic acetylcholine receptor M4 Ki = 3.1 nM 8.51 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 recepto... 18042383
Muscarinic acetylcholine receptor M4 Ki = 3.1 nM 8.51 Displacement of [3H]NMS from muscarinic receptor M4 in Sprague-Dawley rat brain ... 29652494
Muscarinic acetylcholine receptor M3 Ki = 3.2 nM 8.49 Binding affinity to human muscarinic M3 receptor 16275087
Muscarinic acetylcholine receptor M3 Ki = 3.6 nM 8.44 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 18042383
Muscarinic acetylcholine receptor M3 Ki = 3.6 nM 8.44 Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... 21075627
Muscarinic acetylcholine receptor M3 Ki = 3.6 nM 8.44 Displacement of [3H]N-methylscopolamine from human M3 receptor 21863888
Muscarinic acetylcholine receptor M3 Ki = 3.6 nM 8.44 Displacement of [3H]NMS from muscarinic receptor M3 in Sprague-Dawley rat brain ... 29652494
Muscarinic acetylcholine receptor M2 Ki = 4.0 nM 8.4 Binding affinity to human muscarinic M2 receptor 16275087
Muscarinic acetylcholine receptor IC50 = 6.31 nM 8.2 Displacement of [3H]NMS from muscarinic receptor in Sprague-Dawley rat brain hom... 29652494
Muscarinic acetylcholine receptor M2 Ki = 6.91 nM 8.16 Affinity for rat Muscarinic acetylcholine receptor M2 15808475
Muscarinic acetylcholine receptor M3 Ki = 7.07 nM 8.15 Affinity for rat Muscarinic acetylcholine receptor M3 15808475
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12.59 nM 7.9 Inhibition of rapid delayed inward rectifying potassium current (IKr) measured u... 25087753
Muscarinic acetylcholine receptor M2 Kd = 15.85 nM 7.8 Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder 16275087
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16.98 nM 7.77 Inhibitory concentration against potassium channel HERG 15911273

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
20070106 10.1021/jm901371v Homo sapiens 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 6
12061889 10.1021/jm0200409 ADMET 5
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 5
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 5
18426954 10.1124/dmd.108.020479 ADMET 4
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 4
29652494 10.1021/acs.jmedchem.8b00041 Muscarinic acetylcholine receptor 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 4
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 3
16220976 10.1021/jm050099q Rattus norvegicus 3
23454828 10.1124/dmd.112.050278 Homo sapiens 3
25087753 10.1016/j.vascn.2014.07.002 Voltage-gated inwardly rectifying potassium channel KCNH2 3
20014752 10.1021/tx900326k Hepatotoxicity 3

Data from ChEMBL 36 via Core Engine