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Compound Detail

CHEMBL5419680

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CN(CCC=C(c1ccccc1)c1ccccc1)C(=O)C1Cc2c([nH]c3ccccc23)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419680
Phase Preclinical
Structure Type MOL
InChI Key QSATYTMYQAUJGT-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.16
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O
MW 435.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.10

Activity Summary

IC50 6 meas. best 5.5
Ki 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.5 5.5 3130.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4073.8 2
GABA transporter 4
CHEMBL3699
 IC50 5.2 5.2 6300.0 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.92 4.92 12022.6 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.1 4.1 79432.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 3130.0 nM 5.5 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Unchecked IC50 = 4073.8 nM 5.39 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 6309.57 nM 5.2 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
GABA transporter 4 IC50 = 6300.0 nM 5.2 Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 12022.64 nM 4.92 Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3... 37837674
Sodium- and chloride-dependent GABA transporter 1 Ki = 79432.82 nM 4.1 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 Unchecked 3
37837674 10.1016/j.ejmech.2023.115832 Sodium- and chloride-dependent GABA transporter 1 2
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 4 2
37837674 10.1016/j.ejmech.2023.115832 GABA transporter 2 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