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Compound Detail

CHEMBL259246

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C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259246
Phase Preclinical
Structure Type MOL
InChI Key SNQUVMKPORCQAB-XSIWTTSSSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.77
ALogP
2
HBA
1
HBD
32.8
PSA (Ų)
0.69
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 C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.55

Activity Summary

EC50 2 meas. best 6.89
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 EC50 6.89 6.68 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Displacement of [35S]TBPS from GABAA receptor in rat brain membrane 18275132
Unchecked EC50 = 130.0 nM 6.89 Activity at rat GABAA alpha-1Q241L/Y410F receptor mutant expressed in HEK293 cel... 18275132
Unchecked EC50 = 340.0 nM 6.47 Activity at rat GABAA alpha-1-beta-2-gamma-2L receptor expressed in HEK293 cells... 18275132

Literature References

PubMed DOI Target Context # Activities
18275132 10.1021/jm701128r Unchecked 9
18275132 10.1021/jm701128r Xenopus laevis 2

Data from ChEMBL 36 via Core Engine