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Compound Detail

CHEMBL5411369

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CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411369
Phase Preclinical
Structure Type MOL
InChI Key VWNUHTBUXQXDBB-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
4.27
ALogP
6
HBA
2
HBD
70.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N4O2S
MW 490.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

IC50 7 meas. best 6.46
Ki 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.46 6.46 350.0 1
GABA transporter 2
CHEMBL4228
 IC50 5.52 5.515 3000.0 2
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
GABA transporter 4
CHEMBL3699
 IC50 4.82 4.82 15135.6 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.8 4.8 15848.9 1
Beta-secretase 1
CHEMBL4822
 IC50 4.64 4.64 22900.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.17 4.17 67608.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 350.0 nM 6.46 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 2 IC50 = 3000.0 nM 5.52 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 3090.3 nM 5.51 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 15135.61 nM 4.82 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 15848.93 nM 4.8 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Beta-secretase 1 IC50 = 22900.0 nM 4.64 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 67608.3 nM 4.17 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 GABA transporter 2 2
37837674 10.1016/j.ejmech.2023.115832 Unchecked 2
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