Compound Detail
CHEMBL3138444
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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
Basic Information
| ChEMBL ID | CHEMBL3138444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGPNBYNSEZNWLN-PVVXXXPESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
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 |
Activity Summary
EC50 4 meas. best 5.97
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.33 | 6.33 | 467.0 | 2 |
| Xenopus laevis CHEMBL613478 | EC50 | 5.97 | 5.77 | 1080.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 470.0 | nM | 6.33 | Displacement of [35S]TPBS from GABAA receptor in rat brain | 17434649 |
| Unchecked | IC50 | = | 467.0 | nM | 6.33 | Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... | 22191644 |
| Xenopus laevis | EC50 | = | 1080.0 | nM | 5.97 | Anesthetic effect in Xenopus laevis assessed as loss of righting response | 17434649 |
| Xenopus laevis | EC50 | = | 1080.0 | nM | 5.97 | Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex | 22191644 |
| Xenopus laevis | EC50 | = | 2710.0 | nM | 5.57 | Anesthetic effect in Xenopus laevis assessed as loss of swimming response | 17434649 |
| Xenopus laevis | EC50 | = | 2710.0 | nM | 5.57 | 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