Compound Detail
CHEMBL4447568
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4447568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUAUANNZZLZVPK-HYTAOFBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
897.1
MW (Da)
2.37
ALogP
15
HBA
9
HBD
254.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L02 CHEMBL4296457 | IC50 | 5.13 | 5.13 | 7490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L02 | IC50 | = | 7490.0 | nM | 5.13 | Cytotoxicity against human L02 cells by MTT assay | 33964439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33964439 | 10.1016/j.bmcl.2021.128080 | L02 | 17 |
| 30808589 | 10.1016/j.bmcl.2019.02.022 | RAW264.7 | 2 |
| 33964439 | 10.1016/j.bmcl.2021.128080 | No relevant target | 2 |
| 33964439 | 10.1016/j.bmcl.2021.128080 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine