Compound Detail
CHEMBL4083922
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CNC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4083922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWSARCOTGLCHON-ZIADKAODSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
3.19
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase CHEMBL4578 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Maternal embryonic leucine zipper kinase CHEMBL4578 | IC50 | 7.75 | 7.5567 | 18.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase | Ki | = | 2.3 | nM | 8.64 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 18.0 | nM | 7.75 | Characterization of Hits and Compound 15 (MELK-In-1) Derivatives: The top 10 hit... | - |
| Maternal embryonic leucine zipper kinase | IC50 | = | 67.0 | nM | 7.17 | 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