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Compound Detail

CHEMBL4059733

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CCC(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059733
Phase Preclinical
Structure Type MOL
InChI Key SADFFAQSWHTWLL-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
4.27
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H45N7O4
MW 627.79
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.77

Activity Summary

Ki 8 meas. best 9.12
IC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.12 8.7925 0.8 4
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.6 8.6 2.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.1 8.1 7.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 7.47 6.9967 33.9 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.7586 nM 9.12 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 0.7943 nM 9.1 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M2 Ki = 1.096 nM 8.96 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M4 Ki = 2.512 nM 8.6 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M1 Ki = 7.943 nM 8.1 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M2 Ki = 10.23 nM 7.99 Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 exp... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 33.88 nM 7.47 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054
Muscarinic acetylcholine receptor M3 Ki = 63.1 nM 7.2 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M2 IC50 = 85.11 nM 7.07 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054
Muscarinic acetylcholine receptor M5 Ki = 158.49 nM 6.8 Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M2 IC50 = 354.81 nM 6.45 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 12
28388054 10.1021/acs.jmedchem.6b01892 No relevant target 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 M5 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 and M4 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 and M5 1

Data from ChEMBL 36 via Core Engine