Compound Detail
CHEMBL5598282
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CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5598282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCKVOKWMBNUQMT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
20
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
5.22
ALogP
6
HBA
2
HBD
86.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 8.76 | 8.76 | 1.7 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 8.63 | 8.63 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2965.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1610.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2970.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1613.0 | ng.hr.mL-1 | Mus musculus |
| CL | 20.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 941.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 467.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 276.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 272.1 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 48.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 1.703 | ug.mL-1 | Mus musculus |
| Cmax | 2.4 | ug.mL-1 | Mus musculus |
| F | 36.9 | % | Mus musculus |
| T1/2 | 0.67 | hr | Mus musculus |
| T1/2 | 0.42 | hr | Mus musculus |
| T1/2 | 0.2917 | hr | Mus musculus |
| T1/2 | 0.2317 | hr | Rattus norvegicus |
| T1/2 | 0.575 | hr | Canis lupus familiaris |
| T1/2 | 0.305 | hr | Macaca mulatta |
| T1/2 | 1.338 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.95 | nM | 9.02 | Inhibition of EZH2 (unknown origin) | 37956762 |
| Pfeiffer | IC50 | = | 1.73 | nM | 8.76 | Antiproliferative activity against human Pfeiffer cells harboring EZH2 A677G mut... | 37956762 |
| KARPAS-422 | IC50 | = | 1.82 | nM | 8.74 | Antiproliferative activity against human KARPAS-422 cells harboring EZH2 Y641N m... | 37956762 |
| WSUDLCL2 | IC50 | = | 2.36 | nM | 8.63 | Antiproliferative activity against human WSUDLCL2 cells harboring EZH2 Y641F mut... | 37956762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37956762 | 10.1016/j.bmcl.2023.129558 | ADMET | 30 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | Pfeiffer | 5 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | KARPAS-422 | 5 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | WSUDLCL2 | 1 |
Data from ChEMBL 36 via Core Engine