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Compound Detail

CHEMBL544610

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Cl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccc(F)cc2)c2cccc(F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544610
Phase Preclinical
Structure Type MOL
InChI Key RAAQOFDWUJIYDD-AQURJOKPSA-N
Parent Compound CHEMBL1193237
Active Moiety CHEMBL1193237
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.30
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClF2NO3
MW 439.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL4054
 IC50 6.17 6.17 675.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 IC50 = 675.0 nM 6.17 In vitro inhibition of [3H]GABA uptake in rat synaptosomes 10543872

Literature References

PubMed DOI Target Context # Activities
10543872 10.1021/jm980492e GABA transporter 3
10543872 10.1021/jm980492e Sodium- and chloride-dependent GABA transporter 1 1

Data from ChEMBL 36 via Core Engine