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Compound Detail

CHEMBL5411905

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CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411905
Phase Preclinical
Structure Type MOL
InChI Key SBYUTIVVJPVTAS-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
4.41
ALogP
6
HBA
2
HBD
70.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33FN4O2S
MW 508.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 5.99
Ki 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.99 5.99 1020.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.27 5.27 5350.0 1
Unchecked
CHEMBL612545
 IC50 5.08 5.08 8317.6 1
GABA transporter 2
CHEMBL4228
 IC50 4.99 4.99 10232.9 1
GABA transporter 4
CHEMBL3699
 IC50 4.85 4.85 14125.4 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.83 4.83 14791.1 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.11 4.11 77624.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1020.0 nM 5.99 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Beta-secretase 1 IC50 = 5350.0 nM 5.27 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Unchecked IC50 = 8317.64 nM 5.08 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 10232.93 nM 4.99 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 14125.38 nM 4.85 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 14791.08 nM 4.83 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 77624.71 nM 4.11 Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competit... 37837674

Literature References

PubMed DOI Target Context # Activities
37837674 10.1016/j.ejmech.2023.115832 Amyloid-beta precursor protein 2
37837674 10.1016/j.ejmech.2023.115832 Sodium- and chloride-dependent GABA transporter 1 2
37837674 10.1016/j.ejmech.2023.115832 Unchecked 2
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 2 1
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 4 1
37837674 10.1016/j.ejmech.2023.115832 Acetylcholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Cholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine