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Compound Detail

CHEMBL116172

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COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116172
Phase Preclinical
Structure Type MOL
InChI Key NEXSUYYCMZKEBX-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

742.1
MW (Da)
8.03
ALogP
8
HBA
3
HBD
102.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H67N7O3
MW 742.07
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness -0.50

Activity Summary

Ki 4 meas. best 8.77
Kd 2 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.77 8.77 1.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.51 8.51 3.1 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.55 7.55 28.2 1
Unchecked
CHEMBL612545
 Ki 7.24 7.24 57.5 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.24 6.24 575.4 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 1.698 nM 8.77 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]... 7932564
Muscarinic acetylcholine receptor M2 Kd = 3.09 nM 8.51 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... 7932564
Muscarinic acetylcholine receptor M1 Ki = 28.18 nM 7.55 Tested for affinity constant against M1 muscarinic receptor in rat cortex using ... 7932564
Unchecked Ki = 57.54 nM 7.24 Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho... 7932564
Muscarinic acetylcholine receptor M3 Kd = 575.44 nM 6.24 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... 7932564
Muscarinic acetylcholine receptor M3 Ki = 794.33 nM 6.1 Tested for affinity constant against M3 muscarinic receptor in rat submaxillary ... 7932564

Literature References

PubMed DOI Target Context # Activities
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M2 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M3 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M1 1
7932564 10.1021/jm00046a021 Unchecked 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine