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Compound Detail

CHEMBL4440484

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CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440484
Phase Preclinical
Structure Type MOL
InChI Key LOAZWNRCWBWKAC-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
6.08
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.40
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44N4O3
MW 532.73
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.59

Activity Summary

Ki 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.1 8.1 7.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.3 7.3 50.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 7.943 nM 8.1 Binding affinity to muscarinic M2 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M4 Ki = 50.12 nM 7.3 Binding affinity to muscarinic M4 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M1 Ki = 316.23 nM 6.5 Binding affinity to muscarinic M1 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M5 Ki = 316.23 nM 6.5 Binding affinity to muscarinic M5 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M3 Ki = 398.11 nM 6.4 Binding affinity to muscarinic M3 receptor (unknown origin) expressed in CHO cel... 31074983

Literature References

PubMed DOI Target Context # Activities
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M1 & M2 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M2 & M3 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M4 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M5 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
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M4 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine