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Compound Detail

CHEMBL69305

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CCOc1noc2c1CNCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69305
Phase Preclinical
Structure Type MOL
InChI Key JGSYDDJSPMMTRM-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.11
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N2O2
MW 182.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.99

Activity Summary

EC50 5 meas. best 7.39
IC50 4 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.47 7.3375 3.4 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 7.39 7.39 41.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.17 7.17 67.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 7.02 7.02 95.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.3 6.3 500.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 3.4 nM 8.47 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor IC50 = 18.0 nM 7.75 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M2 EC50 = 41.0 nM 7.39 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 deter... 7783150
Muscarinic acetylcholine receptor M4 EC50 = 67.0 nM 7.17 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M4 deter... 7783150
Muscarinic acetylcholine receptor M1 EC50 = 95.0 nM 7.02 In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine recept... 7783150
Muscarinic acetylcholine receptor IC50 = 140.0 nM 6.85 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M3 EC50 = 500.0 nM 6.3 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 deter... 7783150
Muscarinic acetylcholine receptor IC50 = 530.0 nM 6.28 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M5 EC50 = 2100.0 nM 5.68 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M5 deter... 7783150

Literature References

PubMed DOI Target Context # Activities
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor 4
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptors; M1 & M2 3
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor M1 1
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor M2 1
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor M3 1
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor M4 1
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine