Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL111792

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CCCN2C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111792
Phase Preclinical
Structure Type MOL
InChI Key KAIIHWJRRCUXFV-FVUADLNBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
4.53
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32F3NO2
MW 387.49
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.23

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 430.0 nM 6.37 Displacement of [3S]-tert-butylbicyclophosphorothionate (TBPS) from Gamma-aminob... 10966737

Literature References

PubMed DOI Target Context # Activities
10966737 10.1021/jm0002477 GABA-A receptor; alpha-1/beta-2/gamma-2 4
10966737 10.1021/jm0002477 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine