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Compound Detail

CHEMBL112244

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

Basic Information

ChEMBL ID CHEMBL112244
Phase Preclinical
Structure Type MOL
InChI Key CVYMNORESIPOLC-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

621.9
MW (Da)
6.19
ALogP
7
HBA
3
HBD
106.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H59N7O2
MW 621.92
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness -0.38

Activity Summary

Ki 8 meas. best 8.57
Kd 4 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.57 8.465 2.7 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.37 8.24 4.3 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.09 8.02 8.1 2
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 7.8 7.8 15.8 1
Unchecked
CHEMBL612545
 Ki 7.74 7.74 18.2 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.56 6.37 275.4 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.48 6.405 331.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 2.692 nM 8.57 Tested for affinity constant against M1 muscarinic receptor in rat cortex using ... 7932564
Muscarinic acetylcholine receptor M2 Ki = 4.266 nM 8.37 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]... 7932564
Muscarinic acetylcholine receptor M1 Ki = 4.365 nM 8.36 Binding affinity for rat cortex Muscarinic acetylcholine receptor M1 9767650
Muscarinic acetylcholine receptor M2 Ki = 7.762 nM 8.11 Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2 9767650
Muscarinic acetylcholine receptor M2 Kd = 8.128 nM 8.09 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... 7932564
Muscarinic acetylcholine receptor M2 Kd = 11.22 nM 7.95 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is... 9767650
Muscarinic acetylcholine receptor M4 Ki = 15.85 nM 7.8 Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4 9767650
Unchecked Ki = 18.2 nM 7.74 Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho... 7932564
Muscarinic acetylcholine receptor M3 Kd = 275.42 nM 6.56 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is... 9767650
Muscarinic acetylcholine receptor M3 Ki = 331.13 nM 6.48 Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine... 9767650
Muscarinic acetylcholine receptor M3 Ki = 467.74 nM 6.33 Tested for affinity constant against M3 muscarinic receptor in rat submaxillary ... 7932564
Muscarinic acetylcholine receptor M3 Kd = 660.69 nM 6.18 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... 7932564

Literature References

PubMed DOI Target Context # Activities
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M2 2
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M3 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M2 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M3 2
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M1 1
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M4 1
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