Compound Detail
CHEMBL5596736
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CCN1C(=O)C2(CCOCC2)c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C4CCOCC4)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL5596736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUDZYKOKJCWDDA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
5.32
ALogP
6
HBA
2
HBD
104.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pfeiffer CHEMBL4296489 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1350.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 818.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1362.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 831.0 | ng.hr.mL-1 | Mus musculus |
| CL | 43.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1.751 | ug.mL-1 | Mus musculus |
| Cmax | 2.579 | ug.mL-1 | Mus musculus |
| F | 33.0 | % | Mus musculus |
| T1/2 | 0.46 | hr | Mus musculus |
| T1/2 | 0.32 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pfeiffer | IC50 | = | 0.49 | nM | 9.31 | Antiproliferative activity against human Pfeiffer cells harboring EZH2 A677G mut... | 37956762 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.66 | nM | 9.18 | Inhibition of EZH2 (unknown origin) | 37956762 |
| KARPAS-422 | IC50 | = | 1.79 | nM | 8.75 | Antiproliferative activity against human KARPAS-422 cells harboring EZH2 Y641N m... | 37956762 |
| WSUDLCL2 | IC50 | = | 2.38 | nM | 8.62 | 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 | 11 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | WSUDLCL2 | 1 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | Pfeiffer | 1 |
| 37956762 | 10.1016/j.bmcl.2023.129558 | KARPAS-422 | 1 |
Data from ChEMBL 36 via Core Engine