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Compound Detail

CHEMBL5423316

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

Basic Information

ChEMBL ID CHEMBL5423316
Phase Preclinical
Structure Type MOL
InChI Key HAJZMHJFOROAIK-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

525.1
MW (Da)
4.92
ALogP
6
HBA
2
HBD
70.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33ClN4O2S
MW 525.12
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.08

Activity Summary

IC50 6 meas. best 6.25
Ki 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.25 6.25 559.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.8 5.8 1570.0 1
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6309.6 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.01 5.01 9772.4 1
GABA transporter 4
CHEMBL3699
 IC50 4.92 4.92 12022.6 1
GABA transporter 2
CHEMBL4228
 IC50 4.91 4.91 12302.7 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.34 4.34 45708.8 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.682 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 559.0 nM 6.25 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Beta-secretase 1 IC50 = 1570.0 nM 5.8 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Unchecked IC50 = 6309.57 nM 5.2 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 9772.37 nM 5.01 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 12022.64 nM 4.92 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 2 IC50 = 12302.69 nM 4.91 Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 45708.82 nM 4.34 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 10
37837674 10.1016/j.ejmech.2023.115832 Mus musculus 3
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 ADMET 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
37837674 10.1016/j.ejmech.2023.115832 HEK293 1
37837674 10.1016/j.ejmech.2023.115832 HepG2 1

Data from ChEMBL 36 via Core Engine