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Compound Detail

CHEMBL4127466

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COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127466
Phase Preclinical
Structure Type MOL
InChI Key RNLUGOUUDNQOGZ-PTXOJBNSSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
5.40
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35NO5
MW 501.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.30

Activity Summary

IC50 8 meas. best 5.67
Ki 2 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.67 5.43 2138.0 4
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 4.83 4.83 14791.1 2
GABA transporter 3
CHEMBL5205
 IC50 4.68 4.68 20893.0 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.32 4.32 47863.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 2137.96 nM 5.67 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 2137.96 nM 5.67 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
GABA transporter 4 IC50 = 6456.54 nM 5.19 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 6456.54 nM 5.19 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
Sodium- and chloride-dependent GABA transporter 1 Ki = 14791.08 nM 4.83 Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra... 29886082
Sodium- and chloride-dependent GABA transporter 1 Ki = 14791.08 nM 4.83 Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes ... 30718063
GABA transporter 3 IC50 = 20892.96 nM 4.68 Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 3 IC50 = 20892.96 nM 4.68 Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
Sodium- and chloride-dependent GABA transporter 1 IC50 = 47863.01 nM 4.32 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
Sodium- and chloride-dependent GABA transporter 1 IC50 = 47863.01 nM 4.32 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... 30718063

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
30718063 10.1016/j.bmc.2019.01.024 Sodium- and chloride-dependent GABA transporter 1 2
30718063 10.1016/j.bmc.2019.01.024 GABA transporter 4 2
29886082 10.1016/j.bmc.2018.05.049 GABA transporter 3 1
30718063 10.1016/j.bmc.2019.01.024 GABA transporter 3 1

Data from ChEMBL 36 via Core Engine