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Compound Detail

CHEMBL4525620

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O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4525620
Phase Preclinical
Structure Type MOL
InChI Key LJBVJKRYRCGTBC-NBWFOSRTSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.33
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O3
MW 377.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 5 meas. best 4.64
Kd 2 meas. best 7.25
Ki 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL1903
 Kd 7.25 7.1 56.0 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 6.67 6.67 213.8 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.64 4.64 22908.7 1
GABA transporter 4
CHEMBL3699
 IC50 4.48 4.3 33113.1 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL1903
 IC50 4.37 4.37 42657.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 Kd = 56.0 nM 7.25 Non-competitive inhibition of human GAT1 expressed in COS cells assessed as redu... 30376325
Sodium- and chloride-dependent GABA transporter 1 Kd = 111.9 nM 6.95 Non-competitive inhibition of human GAT1 expressed in COS cells assessed as redu... 30376325
Sodium- and chloride-dependent GABA transporter 1 Ki = 213.8 nM 6.67 Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... 30376325
Sodium- and chloride-dependent GABA transporter 1 IC50 = 22908.68 nM 4.64 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... 30376325
GABA transporter 4 IC50 = 33113.11 nM 4.48 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... 30376325
Sodium- and chloride-dependent GABA transporter 1 IC50 = 42657.95 nM 4.37 Inhibition of NO711 binding to human GAT1 expressed in COS cell membranes preinc... 30376325
GABA transporter 4 IC50 = 75857.76 nM 4.12 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... 30376325

Literature References

PubMed DOI Target Context # Activities
30376325 10.1021/acs.jmedchem.8b01602 Sodium- and chloride-dependent GABA transporter 1 14
30376325 10.1021/acs.jmedchem.8b01602 GABA transporter 4 2
30376325 10.1021/acs.jmedchem.8b01602 GABA transporter 3 1

Data from ChEMBL 36 via Core Engine