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Compound Detail

CHEMBL2414176

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CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414176
Phase Preclinical
Structure Type MOL
InChI Key MOVIWRDBUGATOV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
5.16
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31ClN2O2
MW 463.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.48

Activity Summary

IC50 8 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA transporter 4
CHEMBL3699
 IC50 5.14 5.0933 7244.4 3
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
GABA transporter 2
CHEMBL4228
 IC50 4.9 4.9 12589.2 1
GABA transporter 3
CHEMBL5205
 IC50 4.9 4.9 12589.2 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.72 4.72 19054.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA transporter 4 IC50 = 7244.36 nM 5.14 Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 c... 23859778
GABA transporter 4 IC50 = 7244.36 nM 5.14 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of mouse GAT4-mediated [3H]GABA uptake stably transfected in HEK293 c... 23859778
GABA transporter 4 IC50 = 10000.0 nM 5.0 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 3 IC50 = 12589.25 nM 4.9 Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 c... 23859778
GABA transporter 2 IC50 = 12589.25 nM 4.9 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 19054.61 nM 4.72 Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 c... 23859778
Sodium- and chloride-dependent GABA transporter 1 IC50 = 19054.61 nM 4.72 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586

Literature References

PubMed DOI Target Context # Activities
23859778 10.1016/j.bmc.2013.06.038 Sodium- and chloride-dependent GABA transporter 1 2
34015586 10.1016/j.ejmech.2021.113512 Sodium- and chloride-dependent GABA transporter 1 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 4 2
23859778 10.1016/j.bmc.2013.06.038 Unchecked 1
23859778 10.1016/j.bmc.2013.06.038 GABA transporter 4 1
23859778 10.1016/j.bmc.2013.06.038 GABA transporter 3 1
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1

Data from ChEMBL 36 via Core Engine