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Compound Detail

CHEMBL304142

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COc1noc2c1CNCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304142
Phase Preclinical
Structure Type MOL
InChI Key MMAAVQKZYQKTJY-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

168.2
MW (Da)
0.72
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O2
MW 168.20
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.70

Activity Summary

EC50 5 meas. best 7.37
IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.0 6.515 10.0 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 7.37 7.37 43.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 6.62 6.62 240.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.34 6.34 460.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.21 6.21 620.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 10.0 nM 8.0 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M2 EC50 = 43.0 nM 7.37 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 deter... 7783150
Muscarinic acetylcholine receptor M4 EC50 = 240.0 nM 6.62 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M4 deter... 7783150
Muscarinic acetylcholine receptor IC50 = 350.0 nM 6.46 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor IC50 = 390.0 nM 6.41 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M1 EC50 = 460.0 nM 6.34 In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine recept... 7783150
Muscarinic acetylcholine receptor M3 EC50 = 620.0 nM 6.21 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 deter... 7783150
Muscarinic acetylcholine receptor M5 EC50 = 4700.0 nM 5.33 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M5 deter... 7783150
Muscarinic acetylcholine receptor IC50 = 6400.0 nM 5.19 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 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