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Compound Detail

CHEMBL4129672

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COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129672
Phase Preclinical
Structure Type MOL
InChI Key YTMCECKXTQOAEA-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.85
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO5
MW 499.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.37

Activity Summary

IC50 8 meas. best 4.84
Ki 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 Ki 5.36 5.36 4365.2 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.84 4.84 14454.4 2
GABA transporter 4
CHEMBL3699
 IC50 4.61 4.57 24547.1 4
GABA transporter 3
CHEMBL5205
 IC50 4.36 4.36 43651.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 Ki = 4365.16 nM 5.36 Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra... 29886082
Sodium- and chloride-dependent GABA transporter 1 Ki = 4365.16 nM 5.36 Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes ... 30718063
Sodium- and chloride-dependent GABA transporter 1 IC50 = 14454.4 nM 4.84 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
Sodium- and chloride-dependent GABA transporter 1 IC50 = 14454.4 nM 4.84 Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
GABA transporter 4 IC50 = 24547.09 nM 4.61 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 24547.09 nM 4.61 Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
GABA transporter 4 IC50 = 29512.09 nM 4.53 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 4 IC50 = 29512.09 nM 4.53 Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... 30718063
GABA transporter 3 IC50 = 43651.58 nM 4.36 Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]G... 29886082
GABA transporter 3 IC50 = 43651.58 nM 4.36 Inhibition of mouse GAT2 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