Compound Detail
CHEMBL4081496
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CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4081496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLECKXZKHFEHCC-RSXGOPAZSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.33
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.59
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polycomb protein EED CHEMBL2189117 | Ki | 8.59 | 8.555 | 2.6 | 2 |
| Polycomb protein EED CHEMBL2189117 | Kd | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2833.33 | 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 | = | 2.6 | nM | 8.59 | Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... | 28254486 |
| Polycomb protein EED | Ki | = | 3.0 | nM | 8.52 | Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... | 28926243 |
| Polycomb protein EED | Kd | = | 20.0 | nM | 7.7 | 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 |
Data from ChEMBL 36 via Core Engine