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Compound Detail

CHEMBL1083203

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Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083203
Phase Preclinical
Structure Type MOL
InChI Key JCOKRGWZMBZKFO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
2.96
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14FN3O2
MW 335.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.73

Activity Summary

EC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 6.22 6.22 600.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.22 6.16 600.0 7
Muscarinic acetylcholine receptor M1
CHEMBL276
 EC50 6.07 6.07 845.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 602.56 nM 6.22 Positive allosteric modulator activity at human muscarinic M1 receptor by calciu... 23237839
Muscarinic acetylcholine receptor M1 EC50 = 600.0 nM 6.22 Positive allosteric modulator activity at human muscarinic M1 receptor by calciu... 23237839
Muscarinic acetylcholine receptor M1 EC50 = 602.56 nM 6.22 Positive allosteric modulation of human muscarinic M1 receptor 23416001
Muscarinic acetylcholine receptor M1 EC50 = 600.0 nM 6.22 Positive allosteric modulation of human muscarinic M1 receptor 23416001
Muscarinic acetylcholine receptor M5 EC50 = 600.0 nM 6.22 Positive allosteric modulation of human muscarinic M5 receptor 23562060
Muscarinic acetylcholine receptor M1 EC50 = 830.0 nM 6.08 Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect... 20156687
Muscarinic acetylcholine receptor M1 EC50 = 830.0 nM 6.08 Positive allosteric modulation activity at muscarinic M1 receptor 22148748
Muscarinic acetylcholine receptor M1 EC50 = 830.0 nM 6.08 Positive allosteric modulator activity at human muscarinic receptor subtype 1 ex... 25435150
Muscarinic acetylcholine receptor M1 EC50 = 845.0 nM 6.07 PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic ... -

Literature References

PubMed DOI Target Context # Activities
23237839 10.1016/j.bmcl.2012.11.092 Muscarinic acetylcholine receptor M1 4
23416001 10.1016/j.bmcl.2013.01.017 Muscarinic acetylcholine receptor M1 4
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M1 3
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M5 2
22148748 10.1021/jm201139r Muscarinic acetylcholine receptor M1 2
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M5 2
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M2 1
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M3 1
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M4 1
21194936 10.1016/j.bmcl.2010.12.015 ADMET 1
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M4 1
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M3 1
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M2 1
23562060 10.1016/j.bmcl.2013.03.032 Muscarinic acetylcholine receptor M1 1
25435150 10.1016/j.bmcl.2014.11.011 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine