Compound Detail
CHEMBL4645357
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CCN(c1cc(/C=C/c2cccc(CN(C)C)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4645357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XARNHVZJVUZYMH-CCEZHUSRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
6.04
ALogP
5
HBA
2
HBD
77.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of wild type EZH2 (unknown origin) in presence of 1 uM SAM by AlphaLI... | 31959420 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay | 31959420 |
| Unchecked | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against over expressing E2H2 human WSU-DLCL2 cells | 31959420 |
| SUD4 | IC50 | = | 2340.0 | nM | 5.63 | Antiproliferative activity against over expressing E2H2 human SUDHL4 cells | 31959420 |
| MV4-11 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human MV4-11 cells | 31959420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31959420 | 10.1016/j.bmcl.2020.126957 | SUD4 | 13 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | Histone-lysine N-methyltransferase EZH2 | 3 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | Unchecked | 1 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine