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Compound Detail

CHEMBL322791

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Cc1nc2cccc(F)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322791
Phase Preclinical
Structure Type MOL
InChI Key DRLCNGLKENUIFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
2.95
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.65
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 C16H15F4N3O2
MW 357.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4780
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 14000.0 nM 4.85 Inhibition of activity against Torpedo Ray acetylcholinesterase. 11563919

Literature References

PubMed DOI Target Context # Activities
11563919 10.1021/jm010826r Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine