Compound Detail
CHEMBL4797333
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COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4797333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQOXQFWLPWTPPB-QGZVFWFLSA-N |
1
Targets
3
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.42
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 8.74 | 8.58 | 1.8 | 2 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21029.79 | ng.hr.mL-1 | Mus musculus |
| CL | 74.17 | mL.min-1.kg-1 | Mus musculus |
| CL | 3371.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 82.0 | % | Mus musculus |
| Cmax | 52140.0 | nM | Mus musculus |
| F | 91.6 | % | Mus musculus |
| Fu | 0.00022 | - | Mus musculus |
| T1/2 | 0.402 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(... | 27739677 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAA... | 27739677 |
| Histone-lysine N-methyltransferase EZH2 | EC50 | = | 39.0 | nM | 7.41 | 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 | 20 |
| 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