Compound Detail
CHEMBL4084398
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
CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4084398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HONKOMBKMLYRBQ-AFESJLNVSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.51
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.0
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Polycomb protein EED CHEMBL2189117 | Kd | 9.0 | 8.5 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polycomb protein EED | Ki | = | 0.3 | nM | 9.52 | Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... | 28926243 |
| Polycomb protein EED | Kd | = | 1.0 | nM | 9.0 | Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay | 28926243 |
| Polycomb protein EED | Kd | = | 10.0 | nM | 8.0 | Binding affinity to His tagged human EED (77 to 441 residues) expressed in Esche... | 28926243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28926243 | 10.1021/acs.jmedchem.7b00576 | Polycomb protein EED | 3 |
Data from ChEMBL 36 via Core Engine