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Compound Detail

CHEMBL5404846

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CN(CC/C=C/c1ccccc1-c1ccc(Cl)cc1Cl)C(CCN)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404846
Phase Preclinical
Structure Type MOL
InChI Key MQYNXCWNQOZLMM-KPKJPENVSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
6.03
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31Cl2N3O
MW 496.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 6 meas. best 5.84
Ki 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.84 5.84 1430.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.27 5.27 5410.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.26 5.26 5495.4 2
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6606.9 1
GABA transporter 4
CHEMBL3699
 IC50 5.13 5.13 7413.1 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.55 4.55 28183.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1430.0 nM 5.84 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Beta-secretase 1 IC50 = 5410.0 nM 5.27 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 5495.41 nM 5.26 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 5500.0 nM 5.26 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 6606.93 nM 5.18 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 7413.1 nM 5.13 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 28183.83 nM 4.55 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 Sodium- and chloride-dependent GABA transporter 1 3
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 Cholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine