Compound Detail
CHEMBL4856249
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CCN(C(C)=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Basic Information
| ChEMBL ID | CHEMBL4856249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFJIOROLIBXHGC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.10
ALogP
5
HBA
2
HBD
94.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.13 | 6.945 | 73.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 73.8 | nM | 7.13 | Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubate... | 34664960 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 173.0 | nM | 6.76 | Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins... | 34664960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34664960 | 10.1021/acs.jmedchem.1c01154 | Histone-lysine N-methyltransferase EZH2 | 2 |
| 34664960 | 10.1021/acs.jmedchem.1c01154 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine