Compound Detail
CHEMBL4545986
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CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(CC)CC
Basic Information
| ChEMBL ID | CHEMBL4545986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBHAGIYXHLXHOJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
5.87
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH1 CHEMBL2189116 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH1 | IC50 | = | 126.0 | nM | 6.9 | Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AE... | 27468126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27468126 | 10.1021/acs.jmedchem.6b00855 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 27468126 | 10.1021/acs.jmedchem.6b00855 | Histone-lysine N-methyltransferase EZH1 | 1 |
Data from ChEMBL 36 via Core Engine