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Compound Detail

CHEMBL239436

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C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239436
Phase Preclinical
Structure Type MOL
InChI Key VFCQKOHYXBHEEJ-UHFFFAOYSA-M
Parent Compound CHEMBL1182460
Active Moiety CHEMBL1182460
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
1.37
ALogP
3
HBA
0
HBD
30.8
PSA (Ų)
0.54
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 C13H21IN2O2
MW 364.23
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.02

Activity Summary

Ki 5 meas. best 6.66
EC50 3 meas. best 7.34
Kd 3 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.34 6.72 45.7 2
Unchecked
CHEMBL612545
 Kd 6.74 6.625 182.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.66 6.66 219.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 6.57 6.57 269.1 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.53 6.53 295.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.77 5.77 1681.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.39 5.39 4116.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.32 5.32 4740.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.13 5.13 7367.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 45.71 nM 7.34 Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Unchecked Kd = 181.97 nM 6.74 Binding affinity to muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Muscarinic acetylcholine receptor M2 Ki = 219.0 nM 6.66 Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M3 EC50 = 269.15 nM 6.57 Agonist activity at muscarinic M3 receptor in guinea-pig ileum 17889543
Muscarinic acetylcholine receptor M3 Kd = 295.12 nM 6.53 Binding affinity to muscarinic M3 receptor in guinea-pig ileum 17889543
Unchecked Kd = 309.03 nM 6.51 Binding affinity to muscarinic M1 receptor in electrically stimulated New Zealan... 17889543
Unchecked EC50 = 794.33 nM 6.1 Agonist activity at muscarinic M1 receptor in electrically stimulated New Zealan... 17889543
Muscarinic acetylcholine receptor M4 Ki = 1681.0 nM 5.77 Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M5 Ki = 4116.0 nM 5.39 Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M3 Ki = 4740.0 nM 5.32 Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M1 Ki = 7367.0 nM 5.13 Displacement of [3H]QNB from human muscarinic M1 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