Compound Detail
CHEMBL4077363
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Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(C(=O)N4CC(F)C4)cccc23)[C@@H](N(C)C)C1
Basic Information
| ChEMBL ID | CHEMBL4077363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VURZKBMHVVVHSN-NOZRDPDXSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.95
ALogP
4
HBA
0
HBD
31.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 7.51 | 7.13 | 31.0 | 2 |
| Pfeiffer CHEMBL4296489 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18333.33 | 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 | = | 1.0 | nM | 9.0 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Polycomb protein EED | IC50 | = | 31.0 | nM | 7.51 | Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat... | 28254486 |
| Pfeiffer | IC50 | = | 65.0 | nM | 7.19 | Antiproliferative activity against human Pfeiffer cells after 10 days by celltit... | 28254486 |
| Polycomb protein EED | IC50 | = | 180.0 | nM | 6.75 | 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