Compound Detail
CHEMBL3138532
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C[C@@]12CC[C@H](O)C[C@H]1C[C@@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3138532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFGHGMSGGLOHOQ-JFSIZYABSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
5.15
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.92
IC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Xenopus laevis CHEMBL613478 | EC50 | 5.92 | 5.725 | 1210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 168.0 | nM | 6.78 | Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... | 22191644 |
| Xenopus laevis | EC50 | = | 1210.0 | nM | 5.92 | Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex | 22191644 |
| Xenopus laevis | EC50 | = | 2930.0 | nM | 5.53 | Anesthetic effect on Xenopus laevis tadpole assessed as loss of swimming reflex | 22191644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22191644 | 10.1021/jm2014925 | Unchecked | 6 |
| 22191644 | 10.1021/jm2014925 | Xenopus laevis | 2 |
Data from ChEMBL 36 via Core Engine