Compound Detail
CHEMBL4637305
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CCN(c1cc(/C=C/c2ccc3c(c2)NC(=O)CO3)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4637305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNAQGNBWPFWENB-MDZDMXLPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.8
MW (Da)
5.31
ALogP
6
HBA
3
HBD
112.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
| SUD4 CHEMBL613711 | IC50 | 4.59 | 4.59 | 25680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 189.0 | nM | 6.72 | Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay | 31959420 |
| MV4-11 | IC50 | = | 5690.0 | nM | 5.25 | Antiproliferative activity against human MV4-11 cells | 31959420 |
| SUD4 | IC50 | = | 25680.0 | nM | 4.59 | Antiproliferative activity against over expressing E2H2 human SUDHL4 cells | 31959420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31959420 | 10.1016/j.bmcl.2020.126957 | Unchecked | 1 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | SUD4 | 1 |
| 31959420 | 10.1016/j.bmcl.2020.126957 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine