Compound Detail
CHEMBL4076017
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CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1C1CCN(c2ccc(C(N)=O)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4076017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJCVMTGRSCLQAB-FQXDTITESA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
3.09
ALogP
5
HBA
1
HBD
65.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Ki 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 6.64 | 6.595 | 230.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2000.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polycomb protein EED | Ki | = | 0.45 | nM | 9.35 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Pfeiffer | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human Pfeiffer cells after 10 days by celltit... | 28254486 |
| Polycomb protein EED | IC50 | = | 230.0 | nM | 6.64 | Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat... | 28254486 |
| Polycomb protein EED | IC50 | = | 280.0 | nM | 6.55 | Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethy... | 28254486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Polycomb protein EED | 3 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Pfeiffer | 1 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Liver | 1 |
Data from ChEMBL 36 via Core Engine