Compound Detail
CHEMBL5598486
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CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5598486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLALYUOKGMQZJP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
4.90
ALogP
6
HBA
3
HBD
112.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pfeiffer CHEMBL4296489 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 8.87 | 8.87 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 122.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 331.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 125.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 340.0 | ng.hr.mL-1 | Mus musculus |
| CL | 99.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.152 | ug.mL-1 | Mus musculus |
| Cmax | 0.912 | ug.mL-1 | Mus musculus |
| F | 7.4 | % | Mus musculus |
| T1/2 | 0.62 | hr | Mus musculus |
| T1/2 | 0.42 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pfeiffer | IC50 | = | 0.56 | nM | 9.25 | Antiproliferative activity against human Pfeiffer cells harboring EZH2 A677G mut... | 37956762 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.63 | nM | 9.2 | Inhibition of EZH2 (unknown origin) | 37956762 |
| KARPAS-422 | IC50 | = | 0.98 | nM | 9.01 | Antiproliferative activity against human KARPAS-422 cells harboring EZH2 Y641N m... | 37956762 |
| WSUDLCL2 | IC50 | = | 1.34 | nM | 8.87 | 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