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Compound Detail

CHEMBL20835

ACECLIDINE
🧪 Phase III
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🧪 Phase III
CC(=O)OC1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20835
Name ACECLIDINE
Phase Phase III
Structure Type MOL
InChI Key WRJPSSPFHGNBMG-UHFFFAOYSA-N

Known Names

3-quinuclidinol acetate (ester) 3-quinuclidinol dl-form acetate (ester) Aceclidina Aceclidine Aceclidine hcl Aceclidine hydrochloride NSC-657843 NSC-758239
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
8
Known Names
2
Indications

Molecular Properties

169.2
MW (Da)
0.64
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -clidine
USAN Year 1967

Extended Properties

Molecular Formula C9H15NO2
MW 169.22
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 1.28

Indications

Glaucoma Presbyopia

ATC Classification

S01EB08
aceclidine
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS
S01EB58
aceclidine, combinations
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS

Activity Summary

IC50 10 meas. best 7.64
EC50 4 meas. best 5.35
Ki 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.8 7.8 16.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.64 6.916 23.0 5
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 6.92 6.27 120.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.29 6.29 510.0 2
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.35 5.35 4466.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.08 5.08 8260.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5105
 EC50 5.0 5.0 10000.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.68 4.68 21000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 16.0 nM 7.8 Binding affinity against muscarinic acetylcholine receptor from rat brain crude ... 7739014
Rattus norvegicus IC50 = 23.0 nM 7.64 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
Muscarinic acetylcholine receptor M1 IC50 = 120.0 nM 6.92 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Rattus norvegicus IC50 = 120.0 nM 6.92 Inhibition of PI (phospho inositol) response in rat hippocampus by the selective... -
Rattus norvegicus IC50 = 120.0 nM 6.92 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
Rattus norvegicus IC50 = 280.0 nM 6.55 Inhibition of PI (phospho inositol) response in rat hippocampus by the selective... -
Rattus norvegicus IC50 = 280.0 nM 6.55 Inhibition of the response (stimulation of phosphoinositol metabolism in rat hip... 8464038
Unchecked IC50 = 510.0 nM 6.29 Inhibition of specific [3H](R)-QNB binding to Muscarinic acetylcholine receptor ... 9111297
Muscarinic acetylcholine receptor IC50 = 510.0 nM 6.29 Inhibition of [3H](R)-QNB binding to muscarinic receptor in rat brain membranes -
Muscarinic acetylcholine receptor IC50 = 510.0 nM 6.29 Inhibition of [3H]-(R)-QNB binding to muscarinic receptors of rat brain membrane... 8464038
Muscarinic acetylcholine receptor M1 IC50 = 2427.0 nM 5.62 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 4466.0 nM 5.35 Effective concentration required for stimulation of phosphoinositol (PI) hydroly... 9464368
Muscarinic acetylcholine receptor Ki = 8260.0 nM 5.08 Binding affinity against muscarinic acetylcholine receptor from rat brain crude ... 7739014
Muscarinic acetylcholine receptor M3 EC50 = 10000.0 nM 5.0 Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line 9111297
Rattus norvegicus EC50 = 21000.0 nM 4.68 Effective concentration to stimulate PI (phospho inositol) metabolism in the rat... -
Rattus norvegicus EC50 = 21000.0 nM 4.68 Effective concentration of compound that can stimulate phosphoinositol metabolis... 8464038

Literature References

PubMed DOI Target Context # Activities
17319687 10.1021/jf0631934 Musca domestica 10
8464038 10.1021/jm00059a008 Rattus norvegicus 6
9464368 10.1021/jm970125n Muscarinic acetylcholine receptor M1 4
- 10.1016/S0960-894X(00)80531-4 Rattus norvegicus 4
7739014 10.1021/jm00009a016 Muscarinic acetylcholine receptor 3
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 2
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 2
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M3 2
8464038 10.1021/jm00059a008 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80531-4 Muscarinic acetylcholine receptor 1
7739014 10.1021/jm00009a016 Unchecked 1
9111297 10.1021/jm960467d Rattus norvegicus 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
9111297 10.1021/jm960467d Unchecked 1

Data from ChEMBL 36 via Core Engine