Compound Detail
CHEMBL5181703
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CN(C)[C@@H]1CN(C2CCc3cccc(F)c32)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5181703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REVJNSVNICWODC-DEWJTGPOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
2.92
ALogP
5
HBA
0
HBD
47.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| EZH2/SUZ12/EED complex CHEMBL3137286 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 6.73 | 90.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polycomb protein EED | Ki | = | 0.3 | nM | 9.52 | Binding affinity to GST-tagged EED (unknown origin) assessed as inhibition const... | 35093670 |
| EZH2/SUZ12/EED complex | IC50 | = | 18.0 | nM | 7.75 | Inhibition of PRC2 complex of EZH2-EED-SUZ12 (unknown origin) using human nucleo... | 35093670 |
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Reduction of H3K27me3 level in human rhabdoid tumor cell line | 35093670 |
| Unchecked | IC50 | = | 390.0 | nM | 6.41 | Reduction of H3K27me2 level in human rhabdoid tumor cell line | 35093670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35093670 | 10.1016/j.ejmech.2022.114144 | Polycomb protein EED | 3 |
| 35093670 | 10.1016/j.ejmech.2022.114144 | Pfeiffer | 2 |
| 35093670 | 10.1016/j.ejmech.2022.114144 | Unchecked | 2 |
| 35093670 | 10.1016/j.ejmech.2022.114144 | EZH2/SUZ12/EED complex | 1 |
Data from ChEMBL 36 via Core Engine