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Compound Detail

CHEMBL4870136

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CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870136
Phase Preclinical
Structure Type MOL
InChI Key KWEXLOGIZOTABQ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.63
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29FN2O2
MW 444.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.51

Activity Summary

IC50 5 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.01 6.01 978.0 1
GABA transporter 4
CHEMBL3699
 IC50 4.87 4.66 13489.6 2
GABA transporter 2
CHEMBL4228
 IC50 4.59 4.59 25704.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 4.43 4.43 37153.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 978.0 nM 6.01 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 4 IC50 = 13489.63 nM 4.87 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 2 IC50 = 25703.96 nM 4.59 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 35481.34 nM 4.45 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 37153.52 nM 4.43 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586

Literature References

PubMed DOI Target Context # Activities
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
37837674 10.1016/j.ejmech.2023.115832 Amyloid-beta precursor protein 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1
37837674 10.1016/j.ejmech.2023.115832 Acetylcholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Cholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Beta-secretase 1 1
37837674 10.1016/j.ejmech.2023.115832 Unchecked 1

Data from ChEMBL 36 via Core Engine