Compound Detail
CHEMBL4085428
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Basic Information
| ChEMBL ID | CHEMBL4085428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJNFUMWCOKCILM-OFNKIYASSA-N |
2
Targets
7
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
4.16
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Ki 3 meas. best 8.4
Kd 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 8.4 | 8.08 | 4.0 | 3 |
| Polycomb protein EED CHEMBL2189117 | Kd | 8.22 | 8.22 | 6.0 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
| Pfeiffer CHEMBL4296489 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16666.67 | 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 | = | 4.0 | nM | 8.4 | Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... | 28926243 |
| Polycomb protein EED | Kd | = | 6.0 | nM | 8.22 | Binding affinity to His tagged human EED (77 to 441 residues) expressed in Esche... | 28926243 |
| Polycomb protein EED | Ki | = | 12.0 | nM | 7.92 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Polycomb protein EED | Ki | = | 12.0 | nM | 7.92 | Binding affinity to EED (unknown origin) by TR-FRET based binding assay | 33283516 |
| Polycomb protein EED | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat... | 28254486 |
| Polycomb protein EED | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethy... | 28254486 |
| Pfeiffer | IC50 | = | 3300.0 | nM | 5.48 | 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 |
| 28926243 | 10.1021/acs.jmedchem.7b00576 | Polycomb protein EED | 2 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Liver | 1 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Pfeiffer | 1 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | No relevant target | 1 |
| 33283516 | 10.1021/acs.jmedchem.0c01344 | Polycomb protein EED | 1 |
Data from ChEMBL 36 via Core Engine