Compound Detail
CHEMBL4777385
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COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4777385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOXCPKIQRWLNFN-GOSISDBHSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.11
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
EC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.64 | 8.48 | 2.3 | 2 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(... | 27739677 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAA... | 27739677 |
| Histone-lysine N-methyltransferase EZH2 | EC50 | = | 290.0 | nM | 6.54 | Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation ... | 27739677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27739677 | 10.1021/acs.jmedchem.6b01315 | ADMET | 8 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Cytochrome P450 3A4 | 1 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Cytochrome P450 2D6 | 1 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Cytochrome P450 2C8 | 1 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Cytochrome P450 1A2 | 1 |
| 27739677 | 10.1021/acs.jmedchem.6b01315 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine