Compound Detail
CHEMBL5188577
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CCN(c1cc(-c2ccc3c(c2)C(N2CCOCC2)CC3)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5188577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REYXHNVDPHJGIC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
4.92
ALogP
7
HBA
2
HBD
96.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.68 | 9.3933 | 0.2 | 3 |
| Pfeiffer CHEMBL4296489 | IC50 | 8.99 | 8.99 | 1.0 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 8.65 | 8.65 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.21 | nM | 9.68 | Inhibition of EZH2 Y641N mutant (unknown origin) | 35531606 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.47 | nM | 9.33 | Inhibition of EZH2 Y641F mutant (unknown origin) | 35531606 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.68 | nM | 9.17 | Inhibition of wild-type EZH2 (unknown origin) | 35531606 |
| Pfeiffer | IC50 | = | 1.03 | nM | 8.99 | Antiproliferative activity against human Pfeiffer cells | 35531606 |
| WSUDLCL2 | IC50 | = | 2.26 | nM | 8.65 | Antiproliferative activity against human WSUDLCL2 cells | 35531606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35531606 | 10.1021/acs.jmedchem.2c00047 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 35531606 | 10.1021/acs.jmedchem.2c00047 | WSUDLCL2 | 1 |
| 35531606 | 10.1021/acs.jmedchem.2c00047 | Pfeiffer | 1 |
Data from ChEMBL 36 via Core Engine