Compound Detail
CHEMBL5426777
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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(-n2cc(CCOC(=O)[C@H](N)Cc3cn(C)c4ccccc34)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL5426777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRYWNWNCLWNGNQ-BLACGIAASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
731.8
MW (Da)
5.84
ALogP
13
HBA
1
HBD
151.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability | 38107170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38107170 | 10.1039/d3md00560g | HeLa | 1 |
Data from ChEMBL 36 via Core Engine