Compound Detail
CHEMBL4091089
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CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(C(F)(F)F)c5)c4)cnc3c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4091089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQRIOYUQXAMKEV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
5.12
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 262.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 268.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 62.8 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.49 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expresse... | 28039836 |
| MGC-803 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human MGC803 cells measured after 72 hrs by MTT assay | 28039836 |
| HCT-116 | IC50 | = | 1290.0 | nM | 5.89 | Cytotoxicity against human HCT116 cells measured after 72 hrs by MTT assay | 28039836 |
| Bel-7402 | IC50 | = | 2780.0 | nM | 5.56 | Cytotoxicity against human Bel7402 cells measured after 72 hrs by MTT assay | 28039836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Rattus norvegicus | 6 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Serine/threonine-protein kinase Nek2 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | MGC-803 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | HCT-116 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Bel-7402 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine