Compound Detail
CHEMBL3397325
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cnn(-c3ccc(F)cc3)c2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3397325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCAMHKBWAUSKR-IKEGABRUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
0.12
ALogP
13
HBA
5
HBD
192.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.22 | 6.035 | 600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp4... | 25746813 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 1400.0 | nM | 5.85 | 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