Compound Detail
CHEMBL3589406
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Basic Information
| ChEMBL ID | CHEMBL3589406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOUHWOIXKFVBNE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.33
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.19 | 4.19 | 65200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human MDA-MB-435S cells assessed as cell viability by MTT a... | 26079090 |
| A549 | IC50 | = | 65200.0 | nM | 4.19 | Cytotoxicity against human A549 cells assessed as cell viability by MTT assay | 26079090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26079090 | 10.1016/j.ejmech.2015.06.006 | NON-PROTEIN TARGET | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | MCF7 | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | A549 | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | Vero | 1 |
Data from ChEMBL 36 via Core Engine