Compound Detail
CHEMBL4649131
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CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2OC[C@H](N(C)C)CO2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4649131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXEFDCRIMMUMCM-UYPAYLBCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
3.46
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.62
IC50 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expre... | 32551002 |
| Histone-lysine N-methyltransferase EZH2 | EC50 | = | 2.4 | nM | 8.62 | Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation ... | 32551002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551002 | 10.1021/acsmedchemlett.0c00045 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 32551002 | 10.1021/acsmedchemlett.0c00045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine