Compound Detail
CHEMBL538884
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C[C@H]([C@@H](O)[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL538884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTSGJQCLKYFFBC-QCGJQKHGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
742.6
MW (Da)
6.23
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of [35S]tert-butylbicyclo[ 2.2.2]phosphorothionate binding to GABAA r... | 19719120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719120 | 10.1021/jm900495f | Unchecked | 3 |
| 19719120 | 10.1021/jm900495f | CCRF-CEM | 1 |
| 19719120 | 10.1021/jm900495f | MCF7 | 1 |
| 19719120 | 10.1021/jm900495f | Phaseolus vulgaris | 1 |
| 19719120 | 10.1021/jm900495f | BJ | 1 |
Data from ChEMBL 36 via Core Engine