Compound Detail
CHEMBL5646425
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5646425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SREMZTQRZOHQEH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.10
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.78 | 8.455 | 1.7 | 2 |
| A549 CHEMBL392 | IC50 | 4.87 | 4.87 | 13440.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.53 | 4.53 | 29400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 1.67 | nM | 8.78 | Inhibition of EZH2 (unknown origin) | 38580135 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of EZH2 Y641F mutant (unknown origin) | 38580135 |
| A549 | IC50 | = | 13440.0 | nM | 4.87 | Antiproliferative activity against human A549 cells by MTT assay | 38580135 |
| HeLa | IC50 | = | 29400.0 | nM | 4.53 | Antiproliferative activity against human HeLa cells by MTT assay | 38580135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38580135 | 10.1016/j.bmcl.2024.129726 | A549 | 7 |
| 38580135 | 10.1016/j.bmcl.2024.129726 | Histone-lysine N-methyltransferase EZH2 | 2 |
| 38580135 | 10.1016/j.bmcl.2024.129726 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine