Compound Detail
CHEMBL4061117
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CN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4061117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMOUAXSBHFONTL-KARKAFJISA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
3.51
ALogP
7
HBA
3
HBD
100.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.57
Ki 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase CHEMBL4578 | Ki | 6.45 | 6.45 | 358.0 | 1 |
| Maternal embryonic leucine zipper kinase CHEMBL4578 | IC50 | 5.57 | 5.57 | 2700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Maternal embryonic leucine zipper kinase | Ki | = | 358.0 | nM | 6.45 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... | 28351607 |
| Maternal embryonic leucine zipper kinase | IC50 | = | 2700.0 | nM | 5.57 | 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