Compound Detail
CHEMBL4093096
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CN(C)[C@H]1CC(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4093096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPYZUHUGHFFSDX-JUNJKAAPSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.7
MW (Da)
4.06
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
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 | IC50 | 7.36 | 7.3 | 44.0 | 2 |
| Pfeiffer CHEMBL4296489 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 11000.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
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 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Polycomb protein EED | IC50 | = | 44.0 | nM | 7.36 | Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethy... | 28254486 |
| Polycomb protein EED | IC50 | = | 57.0 | nM | 7.24 | Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat... | 28254486 |
| Pfeiffer | IC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human Pfeiffer cells after 10 days by celltit... | 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 | Mus musculus | 2 |
| 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