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Compound Detail

CHEMBL69306

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C#CCOc1noc2c1CNCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69306
Phase Preclinical
Structure Type MOL
InChI Key VBFXRCFWGDRJKA-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
0.72
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.70
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 C10H12N2O2
MW 192.22
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.05

Activity Summary

EC50 5 meas. best 8.17
IC50 4 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 9.12 7.5425 0.8 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 8.17 8.17 6.7 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.52 7.52 30.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.89 6.89 130.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.85 6.85 140.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 0.75 nM 9.12 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M2 EC50 = 6.7 nM 8.17 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 deter... 7783150
Muscarinic acetylcholine receptor IC50 = 23.0 nM 7.64 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M4 EC50 = 30.0 nM 7.52 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M4 deter... 7783150
Muscarinic acetylcholine receptor IC50 = 82.0 nM 7.09 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M3 EC50 = 130.0 nM 6.89 In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 deter... 7783150
Muscarinic acetylcholine receptor M1 EC50 = 140.0 nM 6.85 In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine recept... 7783150
Muscarinic acetylcholine receptor IC50 = 480.0 nM 6.32 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M5 EC50 = 950.0 nM 6.02 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