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Compound Detail

CHEMBL101028

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CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101028
Phase Preclinical
Structure Type MOL
InChI Key RTBUCTZBKMKWAW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.02
ALogP
4
HBA
2
HBD
45.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F3N3O2S
MW 427.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.97

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.0 6.0 1000.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1000.0 nM 6.0 In vitro inhibitory effect on rat Acetylcholinesterase 7636858
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
7636858 10.1021/jm00015a020 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine