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Compound Detail

CHEMBL239655

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Cc1cc(OCC#CC[N+](C)(C)C)no1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239655
Phase Preclinical
Structure Type MOL
InChI Key UQZAVYSUPBKOKC-UHFFFAOYSA-M
Parent Compound CHEMBL1182466
Active Moiety CHEMBL1182466
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

209.3
MW (Da)
1.07
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17IN2O2
MW 336.17
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 7.3
EC50 3 meas. best 8.18
Kd 3 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.18 7.79 6.6 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 8.14 8.14 7.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 Kd 7.03 7.0 93.3 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.17 6.17 682.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.17 6.17 676.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.4 5.4 3995.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.2 5.2 6310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6.607 nM 8.18 Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Muscarinic acetylcholine receptor M3 EC50 = 7.244 nM 8.14 Agonist activity at muscarinic M3 receptor in guinea-pig ileum 17889543
Unchecked EC50 = 39.81 nM 7.4 Agonist activity at muscarinic M1 receptor in electrically stimulated New Zealan... 17889543
Muscarinic acetylcholine receptor M2 Ki = 50.0 nM 7.3 Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells 17889543
Unchecked Kd = 93.33 nM 7.03 Binding affinity to muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Unchecked Kd = 107.15 nM 6.97 Binding affinity to muscarinic M1 receptor in electrically stimulated New Zealan... 17889543
Muscarinic acetylcholine receptor M3 Kd = 676.08 nM 6.17 Binding affinity to muscarinic M3 receptor in guinea-pig ileum 17889543
Muscarinic acetylcholine receptor M4 Ki = 682.0 nM 6.17 Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M3 Ki = 3995.0 nM 5.4 Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M5 Ki = 6310.0 nM 5.2 Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells 17889543

Literature References

PubMed DOI Target Context # Activities
17889543 10.1016/j.bmc.2007.09.003 Unchecked 6
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M3 4
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M1 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M2 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M4 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine