Compound Detail
CHEMBL4074159
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Basic Information
| ChEMBL ID | CHEMBL4074159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXQQECCQTKSQKN-IRLDBZIGSA-N |
1
Targets
6
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.72
ALogP
4
HBA
0
HBD
20.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.22
IC50 2 meas. best 5.8
Kd 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 6.22 | 6.22 | 600.0 | 3 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 5.8 | 5.8 | 1570.0 | 2 |
| Polycomb protein EED CHEMBL2189117 | Kd | 4.42 | 4.42 | 38000.0 | 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 | = | 600.0 | nM | 6.22 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Polycomb protein EED | Ki | = | 600.0 | nM | 6.22 | Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... | 28926243 |
| Polycomb protein EED | Ki | = | 600.0 | nM | 6.22 | Binding affinity to EED (unknown origin) by TR-FRET based binding assay | 33283516 |
| Polycomb protein EED | IC50 | = | 1570.0 | nM | 5.8 | Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubate... | 34351144 |
| Polycomb protein EED | IC50 | = | 1570.0 | nM | 5.8 | Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubate... | 35224495 |
| Polycomb protein EED | Kd | = | 38000.0 | nM | 4.42 | Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay | 28926243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28926243 | 10.1021/acs.jmedchem.7b00576 | Polycomb protein EED | 4 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Polycomb protein EED | 1 |
| 28254486 | 10.1016/j.bmcl.2017.02.030 | Liver | 1 |
| 33283516 | 10.1021/acs.jmedchem.0c01344 | Polycomb protein EED | 1 |
| 34351144 | 10.1021/acs.jmedchem.1c00226 | Polycomb protein EED | 1 |
| 35224495 | 10.1039/d1md00274k | Polycomb protein EED | 1 |
Data from ChEMBL 36 via Core Engine