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Compound Detail

CHEMBL295388

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CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295388
Phase Preclinical
Structure Type MOL
InChI Key SRLMLQNXERJQPS-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
5.14
ALogP
4
HBA
1
HBD
55.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O2
MW 462.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

Ki 12 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.5 9.5 0.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.5 8.675 0.3 4
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 9.5 9.5 0.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.7 8.7 2.0 2
Unchecked
CHEMBL612545
 Ki 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.0 8.0 10.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.3162 nM 9.5 Displacement of [3H]-NMS from rat heart muscarinic M2 receptor after 60 mins by ... 31074983
Muscarinic acetylcholine receptor M1 Ki = 0.3162 nM 9.5 Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed ... 33479678
Muscarinic acetylcholine receptor M2 Ki = 0.3162 nM 9.5 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... 33571911
Unchecked Ki = 1.995 nM 8.7 Displacement of [3H]-NMS from muscarinic M4 receptor in mouse/rat NG108-15 cells... 31074983
Muscarinic acetylcholine receptor M4 Ki = 1.995 nM 8.7 Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed ... 33479678
Muscarinic acetylcholine receptor M4 Ki = 1.995 nM 8.7 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M1 Ki = 3.981 nM 8.4 Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed ... 31074983
Muscarinic acetylcholine receptor M1 Ki = 3.981 nM 8.4 Displacement of [3H]-NMS from muscarinic M1 receptor (unknown origin) expressed ... 33479678
Muscarinic acetylcholine receptor M1 Ki = 3.981 nM 8.4 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M3 Ki = 10.0 nM 8.0 Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed ... 31074983
Muscarinic acetylcholine receptor M3 Ki = 10.0 nM 8.0 Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed ... 33479678
Muscarinic acetylcholine receptor M3 Ki = 10.0 nM 8.0 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... 33571911

Literature References

PubMed DOI Target Context # Activities
31074983 10.1021/acs.jmedchem.8b01967 Unchecked 4
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M1 2
8421282 10.1021/jm00053a021 Muscarinic acetylcholine receptor M1 1
8421282 10.1021/jm00053a021 Muscarinic acetylcholine receptor M2 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M1 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M3 1
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M3 1
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M4 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptors; M2 & M3 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptors; M1 & M2 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M1 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M3 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M4 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 and M4 1

Data from ChEMBL 36 via Core Engine