Compound Detail
CHEMBL3397320
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CCn1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
Basic Information
| ChEMBL ID | CHEMBL3397320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPHWQHJVJMDKDU-WUMBASEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
-0.99
ALogP
13
HBA
5
HBD
192.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 50000.0 | nM | 4.3 | 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