Compound Detail
CHEMBL5598381
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CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5598381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHWSHQYXNUKNFE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
4.82
ALogP
6
HBA
3
HBD
106.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 8.45 | 8.45 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 1226.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 1233.0 | ng.hr.mL-1 | Mus musculus |
| CL | 27.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.0135 | ug.mL-1 | Mus musculus |
| Cmax | 3.675 | ug.mL-1 | Mus musculus |
| F | 0.06 | % | Mus musculus |
| T1/2 | 0.62 | 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 | = | 0.83 | nM | 9.08 | Inhibition of EZH2 (unknown origin) | 37956762 |
| Pfeiffer | IC50 | = | 1.98 | nM | 8.7 | Antiproliferative activity against human Pfeiffer cells harboring EZH2 A677G mut... | 37956762 |
| KARPAS-422 | IC50 | = | 2.19 | nM | 8.66 | Antiproliferative activity against human KARPAS-422 cells harboring EZH2 Y641N m... | 37956762 |
| WSUDLCL2 | IC50 | = | 3.58 | nM | 8.45 | 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 | 10 |
| 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