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Compound Detail

CHEMBL429756

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C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429756
Phase Preclinical
Structure Type MOL
InChI Key DGPNBYNSEZNWLN-YBXIWKLVSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

304.5
MW (Da)
4.16
ALogP
2
HBA
1
HBD
32.8
PSA (Ų)
0.68
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 C20H32O2
MW 304.47
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.66

Activity Summary

EC50 6 meas. best 6.89
IC50 4 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.26 7.26 55.0 1
Unchecked
CHEMBL612545
 IC50 6.98 6.9667 105.0 3
Unchecked
CHEMBL612545
 EC50 6.89 6.625 130.0 2
Xenopus laevis
CHEMBL613478
 EC50 5.87 5.715 1350.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 55.0 nM 7.26 Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gam... 11063608
Unchecked IC50 = 105.0 nM 6.98 Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... 22191644
Unchecked IC50 = 110.0 nM 6.96 Displacement of [35S]TBPS from GABAA receptor in rat brain membrane 18275132
Unchecked IC50 = 110.0 nM 6.96 Displacement of [35S]TPBS from GABAA receptor in rat brain 17434649
Unchecked EC50 = 130.0 nM 6.89 Activity at rat GABAA alpha-1Q241L/Y410F receptor mutant expressed in HEK293 cel... 18275132
Unchecked EC50 = 440.0 nM 6.36 Activity at rat GABAA alpha-1-beta-2-gamma-2L receptor expressed in HEK293 cells... 18275132
Xenopus laevis EC50 = 1350.0 nM 5.87 Anesthetic effect in Xenopus laevis assessed as loss of righting response 17434649
Xenopus laevis EC50 = 1350.0 nM 5.87 Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex 22191644
Xenopus laevis EC50 = 2760.0 nM 5.56 Anesthetic effect in Xenopus laevis assessed as loss of swimming response 17434649
Xenopus laevis EC50 = 2760.0 nM 5.56 Anesthetic effect on Xenopus laevis tadpole assessed as loss of swimming reflex 22191644

Literature References

PubMed DOI Target Context # Activities
18275132 10.1021/jm701128r Unchecked 9
17434649 10.1016/j.ejmech.2007.02.017 Unchecked 5
22191644 10.1021/jm2014925 Unchecked 5
18275132 10.1021/jm701128r Xenopus laevis 2
17434649 10.1016/j.ejmech.2007.02.017 Xenopus laevis 2
22191644 10.1021/jm2014925 Xenopus laevis 2
11063608 10.1021/jm000977e GABA-A receptor; anion channel 1
11063608 10.1021/jm000977e Mus musculus 1

Data from ChEMBL 36 via Core Engine