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Compound Detail

CHEMBL4866859

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O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866859
Phase Preclinical
Structure Type MOL
InChI Key SXFRVTNEKMZFOT-ACHIHNKUSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.56
ALogP
3
HBA
3
HBD
44.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N2O
MW 464.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.2 6.2 630.0 1
Cholinesterase
CHEMBL5763
 IC50 6.19 6.19 650.0 1
GABA transporter 4
CHEMBL3699
 IC50 5.26 5.25 5500.0 2
GABA transporter 3
CHEMBL5205
 IC50 5.26 5.26 5500.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.12 4.82 7590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 630.0 nM 6.2 Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for... 33838585
Cholinesterase IC50 = 650.0 nM 6.19 Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincuba... 33838585
GABA transporter 3 IC50 = 5500.0 nM 5.26 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in ... 33838585
GABA transporter 4 IC50 = 5500.0 nM 5.26 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as reduction in ... 33838585
GABA transporter 4 IC50 = 5750.0 nM 5.24 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as reduction in ... 33838585
Sodium- and chloride-dependent GABA transporter 1 IC50 = 7590.0 nM 5.12 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as reduction in ... 33838585
Sodium- and chloride-dependent GABA transporter 1 IC50 = 30200.0 nM 4.52 Inhibition of NO711 binding to mouse GAT1 expressed in HEK cell membranes incuba... 33838585

Literature References

PubMed DOI Target Context # Activities
33838585 10.1016/j.ejmech.2021.113397 Cholinesterase 2
33838585 10.1016/j.ejmech.2021.113397 Sodium- and chloride-dependent GABA transporter 1 2
33838585 10.1016/j.ejmech.2021.113397 GABA transporter 4 2
33838585 10.1016/j.ejmech.2021.113397 Amyloid-beta precursor protein 1
33838585 10.1016/j.ejmech.2021.113397 Acetylcholinesterase 1
33838585 10.1016/j.ejmech.2021.113397 Beta-secretase 1 1
33838585 10.1016/j.ejmech.2021.113397 GABA transporter 3 1
33838585 10.1016/j.ejmech.2021.113397 Microtubule-associated protein tau 1
33838585 10.1016/j.ejmech.2021.113397 ADMET 1

Data from ChEMBL 36 via Core Engine