Compound Detail
CHEMBL4857414
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O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)(F)F)C23
Basic Information
| ChEMBL ID | CHEMBL4857414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSHXJQZGFPNTHF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
3.66
ALogP
7
HBA
1
HBD
82.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-422 CHEMBL2366368 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-422 | IC50 | = | 1.9 | nM | 8.72 | Growth inhibition of human KARPAS-422 cells assessed as cell growth incubated fo... | 34613724 |
| Polycomb protein EED | IC50 | = | 3.2 | nM | 8.49 | Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-t... | 34613724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34613724 | 10.1021/acs.jmedchem.1c01059 | KARPAS-422 | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Polycomb protein EED | 1 |
Data from ChEMBL 36 via Core Engine