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Compound Detail

CHEMBL2381694

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O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381694
Phase Preclinical
Structure Type MOL
InChI Key LSQVHDRSPDDZCD-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.19
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F3NO4
MW 351.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

EC50 6 meas. best 9.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL277
 EC50 9.65 8.995 0.2 4
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 6.39 6.39 407.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 EC50 = 0.2239 nM 9.65 Positive allosteric modulation of rat muscarinic M5 receptor assessed as effect ... 23562060
Muscarinic acetylcholine receptor M5 EC50 = 0.2254 nM 9.65 Positive allosteric modulation of rat muscarinic M5 receptor assessed as effect ... 23562060
Muscarinic acetylcholine receptor M5 EC50 = 4.571 nM 8.34 Positive allosteric modulation of rat muscarinic M5 receptor 23562060
Muscarinic acetylcholine receptor M5 EC50 = 4.58 nM 8.34 Positive allosteric modulation of rat muscarinic M5 receptor 23562060
Muscarinic acetylcholine receptor M5 EC50 = 407.38 nM 6.39 Positive allosteric modulation of human muscarinic M5 receptor 23562060
Muscarinic acetylcholine receptor M5 EC50 = 410.0 nM 6.39 Positive allosteric modulation of human muscarinic M5 receptor 23562060

Literature References

PubMed DOI Target Context # Activities
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M5 9
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M4 2
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M3 2
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M2 2
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M1 2

Data from ChEMBL 36 via Core Engine