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Compound Detail

CHEMBL228144

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CC1COCC(C[N+](C)(C)C)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228144
Phase Preclinical
Structure Type MOL
InChI Key KUBKWLQZGDWVNE-UHFFFAOYSA-M
Parent Compound CHEMBL1182296
Active Moiety CHEMBL1182296
5
Targets
19
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

174.3
MW (Da)
0.50
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H20INO2
MW 301.17
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.67

Activity Summary

EC50 10 meas. best 6.56
Ki 9 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.56 5.405 275.4 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.68 5.495 2089.3 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 5.6 5.6 2511.9 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.12 4.785 7585.8 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.11 4.64 7762.5 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 4.94 4.5 11481.5 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.52 4.52 30199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 EC50 = 275.42 nM 6.56 Agonist activity at human muscarinic M3 receptor expressed in CHO cells 17084634
Muscarinic acetylcholine receptor M2 Ki = 2089.3 nM 5.68 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M4 EC50 = 2511.89 nM 5.6 Agonist activity at human muscarinic M4 receptor expressed in CHO cells 17084634
Muscarinic acetylcholine receptor M2 Ki = 4897.79 nM 5.31 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M3 Ki = 7585.78 nM 5.12 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M5 Ki = 7762.47 nM 5.11 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M4 Ki = 11481.54 nM 4.94 Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M1 Ki = 30199.52 nM 4.52 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M3 Ki = 35481.34 nM 4.45 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M3 EC50 = 56234.13 nM 4.25 Agonist activity at human muscarinic M3 receptor expressed in CHO cells 17084634
Muscarinic acetylcholine receptor M5 Ki = 67608.3 nM 4.17 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M4 Ki = 87096.36 nM 4.06 Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CH... 18077164

Literature References

PubMed DOI Target Context # Activities
18077164 10.1016/j.bmcl.2007.11.073 Unchecked 12
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M3 7
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M2 6
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M1 6
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M3 6
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M4 5
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M5 4
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M1 2
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M2 2
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M4 2
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M5 2

Data from ChEMBL 36 via Core Engine