Compound Detail
CHEMBL3331590
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Basic Information
| ChEMBL ID | CHEMBL3331590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYRNAYAFAWYSHK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.13
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 5.25 | 5.25 | 5630.0 | 1 |
| CNE CHEMBL613824 | IC50 | 4.95 | 4.95 | 11320.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.89 | 4.89 | 12850.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.83 | 14610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 5630.0 | nM | 5.25 | Antiproliferative activity against human MGC803 cells assessed as inhibition of ... | 25113877 |
| CNE | IC50 | = | 11320.0 | nM | 4.95 | Antiproliferative activity against human CNE cells assessed as inhibition of cel... | 25113877 |
| A549 | IC50 | = | 12850.0 | nM | 4.89 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 25113877 |
| NON-PROTEIN TARGET | IC50 | = | 14610.0 | nM | 4.83 | 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