Compound Detail
CHEMBL5394285
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O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL5394285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOYBHNKDOTXQI-NQDIWKDOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
848.7
MW (Da)
-1.14
ALogP
18
HBA
12
HBD
348.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MUS81-ECE1 CHEMBL5465380 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MUS81-ECE1 | IC50 | = | 990.0 | nM | 6.0 | Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3... | 37352577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37352577 | 10.1016/j.bmc.2023.117383 | MUS81-ECE1 | 1 |
Data from ChEMBL 36 via Core Engine