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Compound Detail

CHEMBL4126078

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COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126078
Phase Preclinical
Structure Type MOL
InChI Key GPMXCWRTQWGABQ-QHCPKHFHSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
5.13
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37NO6
MW 519.64
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.48

Activity Summary

IC50 14 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.78 5.3043 1659.6 7
Sodium- and chloride-dependent GABA transporter 3
CHEMBL5208
 IC50 5.5 5.5 3160.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.19 4.19 64565.4 3
GABA transporter 3
CHEMBL5205
 IC50 4.12 4.12 75857.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 1659.59 nM 5.78 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 1659.59 nM 5.78 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 1660.0 nM 5.78 Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as reduction in ... 33838585
Sodium- and chloride-dependent GABA transporter 3 IC50 = 3160.0 nM 5.5 Inhibition of human GAT3 expressed in COS-7 cells assessed as reduction in [2H6]... 33838585
GABA transporter 4 IC50 = 5780.0 nM 5.24 Inhibition of mouse GAT-4 assessed as inhibition of [3H]GABA uptake by liquid sc... 35306287
GABA transporter 4 IC50 = 14125.38 nM 4.85 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 14125.38 nM 4.85 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 4 IC50 = 14130.0 nM 4.85 Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as reduction in ... 33838585
Sodium- and chloride-dependent GABA transporter 1 IC50 = 64565.42 nM 4.19 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
Sodium- and chloride-dependent GABA transporter 1 IC50 = 64565.42 nM 4.19 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of... 31901745
Sodium- and chloride-dependent GABA transporter 1 IC50 = 64570.0 nM 4.19 Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as reduction in ... 33838585
GABA transporter 3 IC50 = 75857.76 nM 4.12 Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 3 IC50 = 75857.76 nM 4.12 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of... 31901745
GABA transporter 3 IC50 = 75860.0 nM 4.12 Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in ... 33838585

Literature References

PubMed DOI Target Context # Activities
29886082 10.1016/j.bmc.2018.05.049 Sodium- and chloride-dependent GABA transporter 1 2
29886082 10.1016/j.bmc.2018.05.049 GABA transporter 4 2
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 4 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
29886082 10.1016/j.bmc.2018.05.049 GABA transporter 3 1
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 3 1
31901745 10.1016/j.ejmech.2019.111920 Sodium- and chloride-dependent GABA transporter 1 1
33838585 10.1016/j.ejmech.2021.113397 GABA transporter 3 1
33838585 10.1016/j.ejmech.2021.113397 Sodium- and chloride-dependent GABA transporter 3 1
35306287 10.1016/j.ejmech.2022.114269 GABA transporter 4 1

Data from ChEMBL 36 via Core Engine