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Compound Detail

CHEMBL1642371

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O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642371
Phase Preclinical
Structure Type MOL
InChI Key MNKLYYQWUNTWSZ-LSCADSNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
5.20
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.67
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3NO3
MW 419.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.51

Activity Summary

Ki 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent GABA transporter 1
CHEMBL1903
 Ki 6.19 6.19 645.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent GABA transporter 1 Ki = 645.65 nM 6.19 Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 ce... 21134748

Literature References

PubMed DOI Target Context # Activities
21134748 10.1016/j.bmcl.2010.09.025 Sodium- and chloride-dependent GABA transporter 1 1

Data from ChEMBL 36 via Core Engine