Compound Detail
CHEMBL2021955
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C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](OCc2ccccc2)C[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2021955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQAKKIOXWWAFPE-QKZZCQTMSA-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 6.7
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xenopus laevis CHEMBL613478 | EC50 | 6.7 | 6.38 | 200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xenopus laevis | EC50 | = | 200.0 | nM | 6.7 | Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex | 22191644 |
| Unchecked | IC50 | = | 285.0 | nM | 6.54 | Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... | 22191644 |
| Xenopus laevis | EC50 | = | 870.0 | nM | 6.06 | 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 | 3 |
Data from ChEMBL 36 via Core Engine