Compound Detail
CHEMBL4073648
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](Oc1cc(-c2cnc3cc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4073648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSINLBJQJPMJGR-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
7.04
ALogP
7
HBA
1
HBD
108.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 5.32 | 5.32 | 4760.0 | 1 |
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | IC50 | 4.95 | 4.95 | 11190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 4760.0 | nM | 5.32 | Cytotoxicity against human MGC803 cells measured after 72 hrs by MTT assay | 28039836 |
| Serine/threonine-protein kinase Nek2 | IC50 | = | 11190.0 | nM | 4.95 | 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 | MGC-803 | 1 |
| 28039836 | 10.1016/j.ejmech.2016.12.026 | Serine/threonine-protein kinase Nek2 | 1 |
Data from ChEMBL 36 via Core Engine