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Compound Detail

CHEMBL596510

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Cn1cc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596510
Phase Preclinical
Structure Type MOL
InChI Key YUEWBKWQDWCKFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
3.72
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F3N3O3
MW 401.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 EC50 = 3300.0 nM 5.48 Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimu... 20004578

Literature References

PubMed DOI Target Context # Activities
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M5 2
20004578 10.1016/j.bmcl.2009.11.089 Muscarinic acetylcholine receptor M1 1
20004578 10.1016/j.bmcl.2009.11.089 ADMET 1

Data from ChEMBL 36 via Core Engine