Compound Detail
CHEMBL4544978
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CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
Basic Information
| ChEMBL ID | CHEMBL4544978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYBIETZSDORFFL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
4.70
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Histone-lysine N-methyltransferase EZH1 CHEMBL2189116 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| FLC clone 745 CHEMBL6066809 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein ... | 27468126 |
| Histone-lysine N-methyltransferase EZH1 | IC50 | = | 810.0 | nM | 6.09 | Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AE... | 27468126 |
| FLC clone 745 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against mouse FLC clone 745 cells assessed as reduction in cell via... | 33407944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33407944 | 10.1186/s40709-020-00132-3 | FLC clone 745 | 2 |
| 33407944 | 10.1186/s40709-020-00132-3 | Histone-lysine N-methyltransferase EZH2 | 2 |
| 27468126 | 10.1021/acs.jmedchem.6b00855 | Histone-lysine N-methyltransferase EZH1 | 1 |
| 27468126 | 10.1021/acs.jmedchem.6b00855 | Histone-lysine N-methyltransferase EZH2 | 1 |
Data from ChEMBL 36 via Core Engine