Compound Detail
CHEMBL4076233
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CN1CCN(c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4076233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIWSPLVNLHLZJX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
4.45
ALogP
6
HBA
1
HBD
76.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.87 | 4.87 | 13380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expresse... | 28039836 |
| MGC-803 | IC50 | = | 13380.0 | nM | 4.87 | Cytotoxicity against human MGC803 cells measured after 72 hrs by MTT assay | 28039836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28039836 | 10.1016/j.ejmech.2016.12.026 | MGC-803 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Serine/threonine-protein kinase Nek2 | 1 |
Data from ChEMBL 36 via Core Engine