Compound Detail
CHEMBL4091785
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COC(=O)c1ccc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4091785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJNJUWHZMBYWRY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.70
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 | IC50 | = | 42600.0 | nM | 4.37 | Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expresse... | 28039836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Serine/threonine-protein kinase Nek2 | 1 |
Data from ChEMBL 36 via Core Engine