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Compound Detail

CHEMBL3138446

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

Basic Information

ChEMBL ID CHEMBL3138446
Phase Preclinical
Structure Type MOL
InChI Key QGXBDMJGAMFCBF-JVZUAOPCSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.66

Activity Summary

EC50 4 meas. best 5.85
IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.51 6.51 310.0 2
Xenopus laevis
CHEMBL613478
 EC50 5.85 5.555 1420.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 310.0 nM 6.51 Displacement of [35S]TPBS from GABAA receptor in rat brain 17434649
Unchecked IC50 = 311.0 nM 6.51 Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... 22191644
Xenopus laevis EC50 = 1420.0 nM 5.85 Anesthetic effect in Xenopus laevis assessed as loss of righting response 17434649
Xenopus laevis EC50 = 1420.0 nM 5.85 Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex 22191644
Xenopus laevis EC50 = 5480.0 nM 5.26 Anesthetic effect in Xenopus laevis assessed as loss of swimming response 17434649
Xenopus laevis EC50 = 5480.0 nM 5.26 Anesthetic effect on Xenopus laevis tadpole assessed as loss of swimming reflex 22191644

Literature References

PubMed DOI Target Context # Activities
17434649 10.1016/j.ejmech.2007.02.017 Unchecked 5
22191644 10.1021/jm2014925 Unchecked 5
17434649 10.1016/j.ejmech.2007.02.017 Xenopus laevis 2
22191644 10.1021/jm2014925 Xenopus laevis 2

Data from ChEMBL 36 via Core Engine