Compound Detail
CHEMBL1801469
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C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1801469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZDMYXPQKOXOPC-NMORCDMTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
3.71
ALogP
3
HBA
1
HBD
61.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.14
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Xenopus laevis CHEMBL613478 | EC50 | 6.14 | 5.7 | 720.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Displacement of [35S]TBPS from GABA-A receptor picrotoxin binding site in rat br... | 20875742 |
| Xenopus laevis | EC50 | = | 720.0 | nM | 6.14 | Anesthetic effect on prelimb-bud stage of Xenopus laevis tadpole assessed as los... | 20875742 |
| Xenopus laevis | EC50 | = | 5480.0 | nM | 5.26 | Anesthetic effect on prelimb-bud stage of Xenopus laevis tadpole assessed as los... | 20875742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20875742 | 10.1016/j.bmcl.2010.09.008 | Unchecked | 5 |
| 20875742 | 10.1016/j.bmcl.2010.09.008 | Xenopus laevis | 4 |
Data from ChEMBL 36 via Core Engine