Compound Detail
CHEMBL3264794
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CC1(C)CC(OC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
Basic Information
| ChEMBL ID | CHEMBL3264794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFJILYFHZUBJKE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.0
MW (Da)
5.93
ALogP
7
HBA
1
HBD
97.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.76 | 6.18 | 172.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 172.0 | nM | 6.76 | Inhibition of wild type EZH2 (unknown origin) | 24900844 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of EZH2 Y641N mutant (unknown origin) | 24900844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900844 | 10.1021/ml400494b | Caco-2 | 3 |
| 24900844 | 10.1021/ml400494b | Histone-lysine N-methyltransferase EZH2 | 2 |
Data from ChEMBL 36 via Core Engine