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Compound Detail

CHEMBL134692

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CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134692
Phase Preclinical
Structure Type MOL
InChI Key HUAYFBQUMUPHRC-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

692.0
MW (Da)
6.41
ALogP
7
HBA
3
HBD
141.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H61N7O4
MW 691.96
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.42

Activity Summary

Ki 4 meas. best 8.25
Kd 2 meas. best 9.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.53 9.53 0.3 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.25 8.25 5.6 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 7.86 7.86 13.8 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.15 7.15 70.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 0.2951 nM 9.53 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is... 9767650
Muscarinic acetylcholine receptor M2 Ki = 5.623 nM 8.25 Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2 9767650
Muscarinic acetylcholine receptor M3 Kd = 13.8 nM 7.86 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is... 9767650
Muscarinic acetylcholine receptor M1 Ki = 63.1 nM 7.2 Binding affinity for rat cortex Muscarinic acetylcholine receptor M1 9767650
Muscarinic acetylcholine receptor M4 Ki = 63.1 nM 7.2 Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4 9767650
Muscarinic acetylcholine receptor M3 Ki = 70.79 nM 7.15 Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine... 9767650

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
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M1 1
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M4 1

Data from ChEMBL 36 via Core Engine