Compound Detail
CHEMBL2204996
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Cc1cc(C)c(CNC(=O)c2cc(-c3ccnc(N4CCN(C)CC4)c3)cc3c2cnn3C(C)C)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2204996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRODTWDCXBRTDY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.67
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EZH2/SUZ12/EED/RBBP7/RBBP4 CHEMBL3301388 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 5.7 | 5.7 | 1995.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EZH2/SUZ12/EED/RBBP7/RBBP4 | Ki | = | 14.0 | nM | 7.85 | Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using hist... | 24900432 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 1995.0 | nM | 5.7 | Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells aft... | 24900432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900432 | 10.1021/ml3003346 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 24900432 | 10.1021/ml3003346 | EZH2/SUZ12/EED/RBBP7/RBBP4 | 1 |
Data from ChEMBL 36 via Core Engine