Compound Detail
CHEMBL3397327
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc3n(n2)CCN(Cc2ccccc2)C3)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3397327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOHKGDRZRXXKGI-BKPJCRJXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
0.01
ALogP
14
HBA
5
HBD
195.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 5.55 | 5.325 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp4... | 25746813 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 c... | 25746813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25746813 | 10.1016/j.bmcl.2015.02.017 | Histone-lysine N-methyltransferase EZH2 | 2 |
Data from ChEMBL 36 via Core Engine