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Compound Detail

CHEMBL4513836

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Cc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1C(=O)NCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513836
Phase Preclinical
Structure Type MOL
InChI Key KVAZQWCHSBEFOR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
3.38
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N5O2
MW 473.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.12

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.56 4.56 27350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 27350.0 nM 4.56 Inhibition of electric eel AChE preincubated for 6 mins followed by addition of ... 27426301

Literature References

PubMed DOI Target Context # Activities
27426301 10.1016/j.bmcl.2016.07.017 SH-SY5Y 4
27426301 10.1016/j.bmcl.2016.07.017 Cholinesterase 1
27426301 10.1016/j.bmcl.2016.07.017 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine