Compound Detail
CHEMBL4081410
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CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(F)cc43)c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4081410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWFBXHIDSWKHEB-DQSJHHFOSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.97
ALogP
5
HBA
2
HBD
67.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Ki 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase CHEMBL4578 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Maternal embryonic leucine zipper kinase CHEMBL4578 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase | Ki | = | 3.1 | nM | 8.51 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 24.0 | nM | 7.62 | Characterization of Hits and Compound 15 (MELK-In-1) Derivatives: The top 10 hit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28351607 | 10.1016/j.bmc.2017.03.018 | Maternal embryonic leucine zipper kinase | 2 |
Data from ChEMBL 36 via Core Engine