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Compound Detail

CHEMBL1779047

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Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779047
Phase Preclinical
Structure Type MOL
InChI Key ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Parent Compound CHEMBL1789446
Active Moiety CHEMBL1789446
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.14
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.92
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 C20H23ClN2O2
MW 358.87
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 8.52
Ki 3 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 9.85 9.85 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.49 9.49 0.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 8.52 8.52 3.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.42 8.42 3.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 8.22 8.22 6.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 7.84 7.84 14.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.14 nM 9.85 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in subma... 24837158
Muscarinic acetylcholine receptor M1 Ki = 0.32 nM 9.49 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in corte... 24837158
Muscarinic acetylcholine receptor M1 IC50 = 3.0 nM 8.52 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 ce... 21524581
Muscarinic acetylcholine receptor M2 Ki = 3.8 nM 8.42 Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart 24837158
Muscarinic acetylcholine receptor M3 IC50 = 6.0 nM 8.22 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 ce... 21524581
Muscarinic acetylcholine receptor M2 IC50 = 14.5 nM 7.84 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 ce... 21524581

Literature References

PubMed DOI Target Context # Activities
21524581 10.1016/j.bmcl.2011.03.096 Muscarinic acetylcholine receptor M3 1
21524581 10.1016/j.bmcl.2011.03.096 Muscarinic acetylcholine receptor M2 1
21524581 10.1016/j.bmcl.2011.03.096 Muscarinic acetylcholine receptor M1 1
21524581 10.1016/j.bmcl.2011.03.096 Muscarinic acetylcholine receptors; M2 & M3 1
21524581 10.1016/j.bmcl.2011.03.096 Muscarinic acetylcholine receptor M1 and M3 1
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M1 1
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M2 1
24837158 10.1016/j.bmc.2014.04.031 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine