Compound Detail
CHEMBL3331591
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
Basic Information
| ChEMBL ID | CHEMBL3331591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZJGAIZAFNJKAR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CNE CHEMBL613824 | IC50 | 5.2 | 5.2 | 6250.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.18 | 5.18 | 6660.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.93 | 4.93 | 11640.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.88 | 4.88 | 13030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CNE | IC50 | = | 6250.0 | nM | 5.2 | Antiproliferative activity against human CNE cells assessed as inhibition of cel... | 25113877 |
| MGC-803 | IC50 | = | 6660.0 | nM | 5.18 | Antiproliferative activity against human MGC803 cells assessed as inhibition of ... | 25113877 |
| A549 | IC50 | = | 11640.0 | nM | 4.93 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 25113877 |
| NON-PROTEIN TARGET | IC50 | = | 13030.0 | nM | 4.88 | Antiproliferative activity against human Bel7402 cells assessed as inhibition of... | 25113877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25113877 | 10.1016/j.ejmech.2014.07.076 | A549 | 1 |
| 25113877 | 10.1016/j.ejmech.2014.07.076 | MGC-803 | 1 |
| 25113877 | 10.1016/j.ejmech.2014.07.076 | NON-PROTEIN TARGET | 1 |
| 25113877 | 10.1016/j.ejmech.2014.07.076 | CNE | 1 |
Data from ChEMBL 36 via Core Engine