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Compound Detail

CHEMBL5180947

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COc1cc2c(cc1OC)S(=O)(=O)C(F)(CC1CCN(Cc3cccc(F)c3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180947
Phase Preclinical
Structure Type MOL
InChI Key IVJYMZOWJKEUNR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.14
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27F2NO4S
MW 451.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.62
Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 Ki 9.4 9.4 0.4 1
Acetylcholinesterase
CHEMBL3198
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 0.4 nM 9.4 Mixed-type inhibition of AChE in mouse cerebral cortex using acetylthiocholine i... 35339839
Acetylcholinesterase IC50 = 2.4 nM 8.62 Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as su... 35339839

Literature References

PubMed DOI Target Context # Activities
35339839 10.1016/j.ejmech.2022.114305 ADMET 15
35339839 10.1016/j.ejmech.2022.114305 SH-SY5Y 9
35339839 10.1016/j.ejmech.2022.114305 Acetylcholinesterase 6

Data from ChEMBL 36 via Core Engine