Compound Detail
CHEMBL5086787
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C[C@@H](O[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5086787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWDDBJRJRYNNOE-LHVPPCRYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
6.40
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 72100.0 | nM | 4.14 | Cytotoxicity against human Kelly cells assessed as inhibition of cell viability ... | 38086194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38086194 | 10.1016/j.ejmech.2023.116021 | Unchecked | 3 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | MRC5 | 1 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | A549 | 1 |
| 34236855 | 10.1021/acs.jmedchem.1c00793 | ADMET | 1 |
| 38086194 | 10.1016/j.ejmech.2023.116021 | SH-SY5Y | 1 |
| 38086194 | 10.1016/j.ejmech.2023.116021 | TERT-RPE1 | 1 |
Data from ChEMBL 36 via Core Engine