Compound Detail
CHEMBL4639616
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4639616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTUDWDHZMRIJHW-QGZVFWFLSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
5.43
ALogP
5
HBA
2
HBD
70.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.74
EC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.74 | 9.52 | 0.2 | 2 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.333 | mL.min-1.kg-1 | Mus musculus |
| F | 40.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.18 | nM | 9.74 | Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expre... | 32551002 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.5 | nM | 9.3 | EZH2 biochemical assay (IC50): Compound potencies were assessed through incorpor... | - |
| Histone-lysine N-methyltransferase EZH2 | EC50 | = | 2.5 | nM | 8.6 | 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 | ADMET | 6 |
| 32551002 | 10.1021/acsmedchemlett.0c00045 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 32551002 | 10.1021/acsmedchemlett.0c00045 | KARPAS-422 | 3 |
| 32551002 | 10.1021/acsmedchemlett.0c00045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine