Compound Detail
CHEMBL4876399
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CCN(C(=O)C1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Basic Information
| ChEMBL ID | CHEMBL4876399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMNFMMJKHKNAA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
5.27
ALogP
5
HBA
2
HBD
94.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.19 | 6.965 | 64.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 406.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 269.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 542.51 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 62.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 808.88 | nM | Rattus norvegicus |
| Cmax | 1409.13 | nM | Rattus norvegicus |
| F | 15.1 | % | Rattus norvegicus |
| T1/2 | 1.03 | hr | Rattus norvegicus |
| T1/2 | 0.38 | hr | Rattus norvegicus |
| Vd | 53.4 | L.kg-1 | Rattus norvegicus |
| Vd | 2.034 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubate... | 34664960 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 182.0 | nM | 6.74 | 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 | ADMET | 11 |
| 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